Molecule SMILES: CC1C2CC(C)(C2)C1=O
Rotational constants A, B, C (GHz): 2.46193, 1.69686, 1.25939
Dipole moment mu (Debye): 2.7889
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1092.9971
Zero-point vibrational energy (Hartree): 0.182897
Internal energy at 0 K (Hartree): -387.114639
Internal energy at 298.15 K (Hartree): -387.106042
Enthalpy at 298.15 K (Hartree): -387.105098
Free energy at 298.15 K (Hartree): -387.147358
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -2053.5909734721
Atomization energy at 298.15 K (kcal/mol): -2066.8609062951
Atomization enthalpy at 298.15 K (kcal/mol): -2078.715806323
Atomization free energy at 298.15 K (kcal/mol): -1911.4965804941