Molecule SMILES: CC1C=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.1473, 1.40559, 1.08315
Dipole moment mu (Debye): 3.9302
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1137.6378
Zero-point vibrational energy (Hartree): 0.160685
Internal energy at 0 K (Hartree): -385.921095
Internal energy at 298.15 K (Hartree): -385.913174
Enthalpy at 298.15 K (Hartree): -385.91223
Free energy at 298.15 K (Hartree): -385.953384
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1932.48299149
Atomization energy at 298.15 K (kcal/mol): -1944.4000149091
Atomization enthalpy at 298.15 K (kcal/mol): -1955.068922927
Atomization free energy at 298.15 K (kcal/mol): -1803.4897314141