Molecule SMILES: [NH3+]CC1CN1CC([O-])=O
Rotational constants A, B, C (GHz): 2.66632, 1.25354, 1.0224
Dipole moment mu (Debye): 7.0813
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1205.3685
Zero-point vibrational energy (Hartree): 0.160483
Internal energy at 0 K (Hartree): -456.332321
Internal energy at 298.15 K (Hartree): -456.323542
Enthalpy at 298.15 K (Hartree): -456.322597
Free energy at 298.15 K (Hartree): -456.365892
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1756.304192159
Atomization energy at 298.15 K (kcal/mol): -1767.6809303291
Atomization enthalpy at 298.15 K (kcal/mol): -1778.349210838
Atomization free energy at 298.15 K (kcal/mol): -1627.243161111