Molecule SMILES: CC1CC1C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.18217, 1.28175, 1.1465
Dipole moment mu (Debye): 1.4457
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1232.7348
Zero-point vibrational energy (Hartree): 0.179119
Internal energy at 0 K (Hartree): -424.221788
Internal energy at 298.15 K (Hartree): -424.211459
Enthalpy at 298.15 K (Hartree): -424.210515
Free energy at 298.15 K (Hartree): -424.25741
Heat capacity at 298.15 K (cal/mol K): 38.014
Atomization energy at 0 K (kcal/mol): -1984.1520825501
Atomization energy at 298.15 K (kcal/mol): -1996.3345422761
Atomization enthalpy at 298.15 K (kcal/mol): -2008.189442304
Atomization free energy at 298.15 K (kcal/mol): -1843.6233245271