Molecule SMILES: OC12C=CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.29391, 1.5628, 1.37081
Dipole moment mu (Debye): 2.4774
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 965.3499
Zero-point vibrational energy (Hartree): 0.135105
Internal energy at 0 K (Hartree): -421.78365
Internal energy at 298.15 K (Hartree): -421.776064
Enthalpy at 298.15 K (Hartree): -421.77512
Free energy at 298.15 K (Hartree): -421.814987
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1709.9017841361
Atomization energy at 298.15 K (kcal/mol): -1720.251290073
Atomization enthalpy at 298.15 K (kcal/mol): -1729.734206081
Atomization free energy at 298.15 K (kcal/mol): -1593.426073592