Molecule SMILES: CC(=N)N1CCC1=O
Rotational constants A, B, C (GHz): 3.32586, 1.8942, 1.23494
Dipole moment mu (Debye): 3.2045
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 951.9035
Zero-point vibrational energy (Hartree): 0.130628
Internal energy at 0 K (Hartree): -379.959143
Internal energy at 298.15 K (Hartree): -379.951191
Enthalpy at 298.15 K (Hartree): -379.950246
Free energy at 298.15 K (Hartree): -379.991848
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1562.998162182
Atomization energy at 298.15 K (kcal/mol): -1572.228192063
Atomization enthalpy at 298.15 K (kcal/mol): -1581.118112066
Atomization free energy at 298.15 K (kcal/mol): -1456.147812189