Molecule SMILES: CC1C2CC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.1495, 1.98108, 1.5228
Dipole moment mu (Debye): 2.8833
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 974.8001
Zero-point vibrational energy (Hartree): 0.161109
Internal energy at 0 K (Hartree): -385.921853
Internal energy at 298.15 K (Hartree): -385.914451
Enthalpy at 298.15 K (Hartree): -385.913507
Free energy at 298.15 K (Hartree): -385.953346
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1932.958643312
Atomization energy at 298.15 K (kcal/mol): -1945.2013439021
Atomization enthalpy at 298.15 K (kcal/mol): -1955.87025192
Atomization free energy at 298.15 K (kcal/mol): -1803.4658860721