Molecule SMILES: CC1=CCC2C(O)C12C
Rotational constants A, B, C (GHz): 1.98714, 1.6973, 1.42176
Dipole moment mu (Debye): 1.732
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1092.5022
Zero-point vibrational energy (Hartree): 0.18194
Internal energy at 0 K (Hartree): -387.096808
Internal energy at 298.15 K (Hartree): -387.087748
Enthalpy at 298.15 K (Hartree): -387.086803
Free energy at 298.15 K (Hartree): -387.129765
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -2042.4018604931
Atomization energy at 298.15 K (kcal/mol): -2055.3812566491
Atomization enthalpy at 298.15 K (kcal/mol): -2067.235529168
Atomization free energy at 298.15 K (kcal/mol): -1900.4568146571