Molecule SMILES: CC1C=CCC2CC1O2
Rotational constants A, B, C (GHz): 2.47903, 1.76243, 1.32733
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1058.0134
Zero-point vibrational energy (Hartree): 0.184832
Internal energy at 0 K (Hartree): -387.09293
Internal energy at 298.15 K (Hartree): -387.085142
Enthalpy at 298.15 K (Hartree): -387.084198
Free energy at 298.15 K (Hartree): -387.124776
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -2039.9683805911
Atomization energy at 298.15 K (kcal/mol): -2053.7459681951
Atomization enthalpy at 298.15 K (kcal/mol): -2065.600868223
Atomization free energy at 298.15 K (kcal/mol): -1897.3261722561