Molecule SMILES: CC([NH3+])C1NC1C([O-])=O
Rotational constants A, B, C (GHz): 2.85211, 1.16391, 0.90892
Dipole moment mu (Debye): 7.0473
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1296.3575
Zero-point vibrational energy (Hartree): 0.159787
Internal energy at 0 K (Hartree): -456.349681
Internal energy at 298.15 K (Hartree): -456.340582
Enthalpy at 298.15 K (Hartree): -456.339638
Free energy at 298.15 K (Hartree): -456.383835
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1767.197748399
Atomization energy at 298.15 K (kcal/mol): -1778.3736836891
Atomization enthalpy at 298.15 K (kcal/mol): -1789.042591707
Atomization free energy at 298.15 K (kcal/mol): -1638.502555098