Molecule SMILES: OC12CC3(O)C=CC1C23
Rotational constants A, B, C (GHz): 2.81198, 1.74937, 1.3381
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 964.5811
Zero-point vibrational energy (Hartree): 0.135311
Internal energy at 0 K (Hartree): -421.786517
Internal energy at 298.15 K (Hartree): -421.778933
Enthalpy at 298.15 K (Hartree): -421.777988
Free energy at 298.15 K (Hartree): -421.817877
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1711.7008524391
Atomization energy at 298.15 K (kcal/mol): -1722.0516133941
Atomization enthalpy at 298.15 K (kcal/mol): -1731.533901893
Atomization free energy at 298.15 K (kcal/mol): -1595.239574602