Molecule SMILES: NC(C([O-])=O)C1([NH3+])CC1
Rotational constants A, B, C (GHz): 2.45521, 1.22396, 1.20236
Dipole moment mu (Debye): 5.1149
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1164.9886
Zero-point vibrational energy (Hartree): 0.160029
Internal energy at 0 K (Hartree): -456.353671
Internal energy at 298.15 K (Hartree): -456.344357
Enthalpy at 298.15 K (Hartree): -456.343413
Free energy at 298.15 K (Hartree): -456.387773
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -1769.7015093091
Atomization energy at 298.15 K (kcal/mol): -1780.742530164
Atomization enthalpy at 298.15 K (kcal/mol): -1791.411438182
Atomization free energy at 298.15 K (kcal/mol): -1640.97368554