Molecule SMILES: NC1CC1[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.39672, 0.89473, 0.86779
Dipole moment mu (Debye): 4.0277
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1399.6969
Zero-point vibrational energy (Hartree): 0.160055
Internal energy at 0 K (Hartree): -456.342464
Internal energy at 298.15 K (Hartree): -456.333165
Enthalpy at 298.15 K (Hartree): -456.332221
Free energy at 298.15 K (Hartree): -456.377635
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1762.6690159461
Atomization energy at 298.15 K (kcal/mol): -1773.7194494361
Atomization enthalpy at 298.15 K (kcal/mol): -1784.388357454
Atomization free energy at 298.15 K (kcal/mol): -1634.611999298