Molecule SMILES: CN1CC([NH+]=C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.29665, 1.2181, 1.03169
Dipole moment mu (Debye): 10.234
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1172.3359
Zero-point vibrational energy (Hartree): 0.135894
Internal energy at 0 K (Hartree): -455.167967
Internal energy at 298.15 K (Hartree): -455.159411
Enthalpy at 298.15 K (Hartree): -455.158467
Free energy at 298.15 K (Hartree): -455.201993
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1653.513197887
Atomization energy at 298.15 K (kcal/mol): -1663.252765076
Atomization enthalpy at 298.15 K (kcal/mol): -1672.735681084
Atomization free energy at 298.15 K (kcal/mol): -1538.108645206