Molecule SMILES: [O-]C(=O)C1CNCC[NH2+]1
Rotational constants A, B, C (GHz): 3.26054, 1.13482, 0.96267
Dipole moment mu (Debye): 4.9949
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1241.6254
Zero-point vibrational energy (Hartree): 0.163116
Internal energy at 0 K (Hartree): -456.373005
Internal energy at 298.15 K (Hartree): -456.364963
Enthalpy at 298.15 K (Hartree): -456.364019
Free energy at 298.15 K (Hartree): -456.405887
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1781.833768315
Atomization energy at 298.15 K (kcal/mol): -1793.672980618
Atomization enthalpy at 298.15 K (kcal/mol): -1804.341888636
Atomization free energy at 298.15 K (kcal/mol): -1652.3403835661