Molecule SMILES: OCC1(CC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.0059, 1.74552, 1.14634
Dipole moment mu (Debye): 4.644
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1097.5837
Zero-point vibrational energy (Hartree): 0.148757
Internal energy at 0 K (Hartree): -476.237439
Internal energy at 298.15 K (Hartree): -476.228989
Enthalpy at 298.15 K (Hartree): -476.228044
Free energy at 298.15 K (Hartree): -476.270708
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1709.0358217161
Atomization energy at 298.15 K (kcal/mol): -1719.7304576031
Atomization enthalpy at 298.15 K (kcal/mol): -1729.805742107
Atomization free energy at 298.15 K (kcal/mol): -1586.5228470831