Molecule SMILES: OC1CC1N1CCC1=O
Rotational constants A, B, C (GHz): 2.8439, 1.44188, 1.05555
Dipole moment mu (Debye): 4.1473
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1141.078
Zero-point vibrational energy (Hartree): 0.148269
Internal energy at 0 K (Hartree): -439.088264
Internal energy at 298.15 K (Hartree): -439.080119
Enthalpy at 298.15 K (Hartree): -439.079175
Free energy at 298.15 K (Hartree): -439.121292
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1752.103019404
Atomization energy at 298.15 K (kcal/mol): -1762.9896730451
Atomization enthalpy at 298.15 K (kcal/mol): -1773.065585058
Atomization free energy at 298.15 K (kcal/mol): -1629.694838774