Molecule SMILES: CC12OC1C1CC2C=C1
Rotational constants A, B, C (GHz): 3.02992, 1.75453, 1.65082
Dipole moment mu (Debye): 1.6693
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 925.7611
Zero-point vibrational energy (Hartree): 0.160986
Internal energy at 0 K (Hartree): -385.870162
Internal energy at 298.15 K (Hartree): -385.863182
Enthalpy at 298.15 K (Hartree): -385.862237
Free energy at 298.15 K (Hartree): -385.900974
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1900.522075593
Atomization energy at 298.15 K (kcal/mol): -1913.029584981
Atomization enthalpy at 298.15 K (kcal/mol): -1923.69786549
Atomization free energy at 298.15 K (kcal/mol): -1770.601984724