Molecule SMILES: CC1C(O)C1(C)CC=O
Rotational constants A, B, C (GHz): 2.98498, 0.93096, 0.87566
Dipole moment mu (Debye): 3.896
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1427.7271
Zero-point vibrational energy (Hartree): 0.17874
Internal energy at 0 K (Hartree): -424.22159
Internal energy at 298.15 K (Hartree): -424.210896
Enthalpy at 298.15 K (Hartree): -424.209952
Free energy at 298.15 K (Hartree): -424.257681
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -1984.0278357681
Atomization energy at 298.15 K (kcal/mol): -1995.981254709
Atomization enthalpy at 298.15 K (kcal/mol): -2007.836154737
Atomization free energy at 298.15 K (kcal/mol): -1843.793379466