Molecule SMILES: CC1CC2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.07953, 1.97667, 1.40683
Dipole moment mu (Debye): 2.971
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1032.1652
Zero-point vibrational energy (Hartree): 0.185083
Internal energy at 0 K (Hartree): -387.140366
Internal energy at 298.15 K (Hartree): -387.132613
Enthalpy at 298.15 K (Hartree): -387.131669
Free energy at 298.15 K (Hartree): -387.172374
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -2069.734897515
Atomization energy at 298.15 K (kcal/mol): -2083.5344479341
Atomization enthalpy at 298.15 K (kcal/mol): -2095.389347962
Atomization free energy at 298.15 K (kcal/mol): -1927.1943456381