Molecule SMILES: CC1CC2=CCC(O)C12
Rotational constants A, B, C (GHz): 2.41365, 1.69915, 1.21419
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1099.4273
Zero-point vibrational energy (Hartree): 0.183471
Internal energy at 0 K (Hartree): -387.071908
Internal energy at 298.15 K (Hartree): -387.063544
Enthalpy at 298.15 K (Hartree): -387.0626
Free energy at 298.15 K (Hartree): -387.104648
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -2026.7768863931
Atomization energy at 298.15 K (kcal/mol): -2040.1930288131
Atomization enthalpy at 298.15 K (kcal/mol): -2052.047928841
Atomization free energy at 298.15 K (kcal/mol): -1884.6956711041