Molecule SMILES: CC([NH3+])(C1CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.45629, 1.26454, 1.17885
Dipole moment mu (Debye): 4.6691
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1158.3485
Zero-point vibrational energy (Hartree): 0.159147
Internal energy at 0 K (Hartree): -456.346849
Internal energy at 298.15 K (Hartree): -456.337513
Enthalpy at 298.15 K (Hartree): -456.336568
Free energy at 298.15 K (Hartree): -456.381114
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -1765.4206429111
Atomization energy at 298.15 K (kcal/mol): -1776.4478585681
Atomization enthalpy at 298.15 K (kcal/mol): -1787.1161390771
Atomization free energy at 298.15 K (kcal/mol): -1636.7951031091