Molecule SMILES: NC1C[NH2+]C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.2111, 1.01976, 0.83871
Dipole moment mu (Debye): 5.4816
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1359.8139
Zero-point vibrational energy (Hartree): 0.160978
Internal energy at 0 K (Hartree): -456.352812
Internal energy at 298.15 K (Hartree): -456.344036
Enthalpy at 298.15 K (Hartree): -456.343091
Free energy at 298.15 K (Hartree): -456.386866
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1769.162479078
Atomization energy at 298.15 K (kcal/mol): -1780.5410997751
Atomization enthalpy at 298.15 K (kcal/mol): -1791.209380284
Atomization free energy at 298.15 K (kcal/mol): -1640.404534877