Molecule SMILES: CN1CC1C(O)C=O
Rotational constants A, B, C (GHz): 4.25188, 1.29678, 1.09222
Dipole moment mu (Debye): 2.4605
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1080.5104
Zero-point vibrational energy (Hartree): 0.139946
Internal energy at 0 K (Hartree): -400.966366
Internal energy at 298.15 K (Hartree): -400.957817
Enthalpy at 298.15 K (Hartree): -400.956873
Free energy at 298.15 K (Hartree): -400.999813
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1579.45897827
Atomization energy at 298.15 K (kcal/mol): -1589.202938022
Atomization enthalpy at 298.15 K (kcal/mol): -1598.686481539
Atomization free energy at 298.15 K (kcal/mol): -1466.440842316