Molecule SMILES: CC1C2C(O)C2C=C1C
Rotational constants A, B, C (GHz): 2.33267, 1.56798, 1.31052
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1105.2558
Zero-point vibrational energy (Hartree): 0.182549
Internal energy at 0 K (Hartree): -387.091863
Internal energy at 298.15 K (Hartree): -387.083035
Enthalpy at 298.15 K (Hartree): -387.082091
Free energy at 298.15 K (Hartree): -387.124637
Heat capacity at 298.15 K (cal/mol K): 34.892
Atomization energy at 0 K (kcal/mol): -2039.298828488
Atomization energy at 298.15 K (kcal/mol): -2052.4238067321
Atomization enthalpy at 298.15 K (kcal/mol): -2064.27870676
Atomization free energy at 298.15 K (kcal/mol): -1897.2389485051