Molecule SMILES: CC1(CC1(C)C=O)C=O
Rotational constants A, B, C (GHz): 2.10642, 1.51592, 1.06091
Dipole moment mu (Debye): 3.9764
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1185.4695
Zero-point vibrational energy (Hartree): 0.155241
Internal energy at 0 K (Hartree): -423.043095
Internal energy at 298.15 K (Hartree): -423.032982
Enthalpy at 298.15 K (Hartree): -423.032038
Free energy at 298.15 K (Hartree): -423.078173
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1872.3632367271
Atomization energy at 298.15 K (kcal/mol): -1882.9041329091
Atomization enthalpy at 298.15 K (kcal/mol): -1893.573040927
Atomization free energy at 298.15 K (kcal/mol): -1744.8640755801