Molecule SMILES: CC1CC2(O)CC1C=C2
Rotational constants A, B, C (GHz): 2.83331, 1.52827, 1.36302
Dipole moment mu (Debye): 1.2316
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1055.2972
Zero-point vibrational energy (Hartree): 0.18424
Internal energy at 0 K (Hartree): -387.103754
Internal energy at 298.15 K (Hartree): -387.095862
Enthalpy at 298.15 K (Hartree): -387.094918
Free energy at 298.15 K (Hartree): -387.135367
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -2046.760538007
Atomization energy at 298.15 K (kcal/mol): -2060.4728646751
Atomization enthalpy at 298.15 K (kcal/mol): -2072.327764703
Atomization free energy at 298.15 K (kcal/mol): -1903.972120075