Molecule SMILES: CC1(C)CC2(CC12)C=O
Rotational constants A, B, C (GHz): 2.96997, 1.21239, 1.04198
Dipole moment mu (Debye): 3.2109
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1240.5532
Zero-point vibrational energy (Hartree): 0.180816
Internal energy at 0 K (Hartree): -387.088129
Internal energy at 298.15 K (Hartree): -387.07897
Enthalpy at 298.15 K (Hartree): -387.078026
Free energy at 298.15 K (Hartree): -387.121566
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -2036.955709882
Atomization energy at 298.15 K (kcal/mol): -2049.8729826471
Atomization enthalpy at 298.15 K (kcal/mol): -2061.727882675
Atomization free energy at 298.15 K (kcal/mol): -1895.311868366