Molecule SMILES: CC1CC2(CC(=O)C2)O1
Rotational constants A, B, C (GHz): 5.08608, 0.9062, 0.88834
Dipole moment mu (Debye): 3.1738
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1360.2316
Zero-point vibrational energy (Hartree): 0.156985
Internal energy at 0 K (Hartree): -423.026286
Internal energy at 298.15 K (Hartree): -423.017621
Enthalpy at 298.15 K (Hartree): -423.016676
Free energy at 298.15 K (Hartree): -423.060311
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1861.8154379461
Atomization energy at 298.15 K (kcal/mol): -1873.2649671601
Atomization enthalpy at 298.15 K (kcal/mol): -1883.9332476691
Atomization free energy at 298.15 K (kcal/mol): -1733.6555098221