Molecule SMILES: CC1(C)CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.61573, 1.58128, 1.32608
Dipole moment mu (Debye): 2.9004
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1069.3804
Zero-point vibrational energy (Hartree): 0.183
Internal energy at 0 K (Hartree): -387.105188
Internal energy at 298.15 K (Hartree): -387.096853
Enthalpy at 298.15 K (Hartree): -387.095909
Free energy at 298.15 K (Hartree): -387.137419
Heat capacity at 298.15 K (cal/mol K): 33.608
Atomization energy at 0 K (kcal/mol): -2047.6603859131
Atomization energy at 298.15 K (kcal/mol): -2061.0947260941
Atomization enthalpy at 298.15 K (kcal/mol): -2072.949626122
Atomization free energy at 298.15 K (kcal/mol): -1905.2597685431