Molecule SMILES: CCC1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.66763, 1.33094, 1.24364
Dipole moment mu (Debye): 3.2022
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1038.1784
Zero-point vibrational energy (Hartree): 0.154089
Internal energy at 0 K (Hartree): -347.772128
Internal energy at 298.15 K (Hartree): -347.764585
Enthalpy at 298.15 K (Hartree): -347.763641
Free energy at 298.15 K (Hartree): -347.804196
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1742.8529092351
Atomization energy at 298.15 K (kcal/mol): -1754.1179508031
Atomization enthalpy at 298.15 K (kcal/mol): -1764.194490325
Atomization free energy at 298.15 K (kcal/mol): -1622.8480880751