Molecule SMILES: CC1=CC2(CC2)C(=O)C1
Rotational constants A, B, C (GHz): 2.89289, 1.35582, 1.00721
Dipole moment mu (Debye): 2.7666
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1216.4107
Zero-point vibrational energy (Hartree): 0.158612
Internal energy at 0 K (Hartree): -385.925018
Internal energy at 298.15 K (Hartree): -385.916502
Enthalpy at 298.15 K (Hartree): -385.915558
Free energy at 298.15 K (Hartree): -385.958028
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1934.9447092971
Atomization energy at 298.15 K (kcal/mol): -1946.4883648611
Atomization enthalpy at 298.15 K (kcal/mol): -1957.157272879
Atomization free energy at 298.15 K (kcal/mol): -1806.4038832101