Molecule SMILES: CC12C=CCC11CC2O1
Rotational constants A, B, C (GHz): 2.50759, 2.06929, 1.58297
Dipole moment mu (Debye): 1.8227
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 931.1121
Zero-point vibrational energy (Hartree): 0.159469
Internal energy at 0 K (Hartree): -385.811076
Internal energy at 298.15 K (Hartree): -385.803786
Enthalpy at 298.15 K (Hartree): -385.802841
Free energy at 298.15 K (Hartree): -385.842159
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1863.4450788191
Atomization energy at 298.15 K (kcal/mol): -1875.7580604171
Atomization enthalpy at 298.15 K (kcal/mol): -1886.426340926
Atomization free energy at 298.15 K (kcal/mol): -1733.6950428891