Molecule SMILES: CC1CC(=O)C=C1C
Rotational constants A, B, C (GHz): 3.28821, 1.70204, 1.20417
Dipole moment mu (Debye): 4.1679
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1018.4987
Zero-point vibrational energy (Hartree): 0.153411
Internal energy at 0 K (Hartree): -347.858579
Internal energy at 298.15 K (Hartree): -347.850416
Enthalpy at 298.15 K (Hartree): -347.849472
Free energy at 298.15 K (Hartree): -347.891272
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1797.1016897941
Atomization energy at 298.15 K (kcal/mol): -1807.977675782
Atomization enthalpy at 298.15 K (kcal/mol): -1818.054215304
Atomization free energy at 298.15 K (kcal/mol): -1677.4890617591