Molecule SMILES: CC1CC(=O)C(C)=C1C
Rotational constants A, B, C (GHz): 2.167, 1.54184, 0.9673
Dipole moment mu (Debye): 3.747
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1272.9358
Zero-point vibrational energy (Hartree): 0.180816
Internal energy at 0 K (Hartree): -387.154982
Internal energy at 298.15 K (Hartree): -387.144898
Enthalpy at 298.15 K (Hartree): -387.143954
Free energy at 298.15 K (Hartree): -387.191108
Heat capacity at 298.15 K (cal/mol K): 36.263
Atomization energy at 0 K (kcal/mol): -2078.9065690591
Atomization energy at 298.15 K (kcal/mol): -2091.2433959991
Atomization enthalpy at 298.15 K (kcal/mol): -2103.098296027
Atomization free energy at 298.15 K (kcal/mol): -1938.950099244