Molecule SMILES: CC1CC11CC2C(O)C12
Rotational constants A, B, C (GHz): 2.71655, 1.40198, 1.18993
Dipole moment mu (Debye): 1.313
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1146.8873
Zero-point vibrational energy (Hartree): 0.181994
Internal energy at 0 K (Hartree): -387.042612
Internal energy at 298.15 K (Hartree): -387.033795
Enthalpy at 298.15 K (Hartree): -387.032851
Free energy at 298.15 K (Hartree): -387.075741
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -2008.3933827291
Atomization energy at 298.15 K (kcal/mol): -2021.5252635721
Atomization enthalpy at 298.15 K (kcal/mol): -2033.3801636
Atomization free energy at 298.15 K (kcal/mol): -1866.5562684411