Molecule SMILES: O=CC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.9897, 1.32105, 1.09233
Dipole moment mu (Debye): 3.9547
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1087.0794
Zero-point vibrational energy (Hartree): 0.14129
Internal energy at 0 K (Hartree): -363.822798
Internal energy at 298.15 K (Hartree): -363.814975
Enthalpy at 298.15 K (Hartree): -363.814031
Free energy at 298.15 K (Hartree): -363.855586
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1626.044618921
Atomization energy at 298.15 K (kcal/mol): -1636.244777716
Atomization enthalpy at 298.15 K (kcal/mol): -1645.728321233
Atomization free energy at 298.15 K (kcal/mol): -1512.8689782081