Molecule SMILES: OC12CC1C1(CO1)C=C2
Rotational constants A, B, C (GHz): 3.63668, 1.31997, 1.18972
Dipole moment mu (Debye): 1.5046
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1064.1369
Zero-point vibrational energy (Hartree): 0.135437
Internal energy at 0 K (Hartree): -421.790201
Internal energy at 298.15 K (Hartree): -421.78258
Enthalpy at 298.15 K (Hartree): -421.781636
Free energy at 298.15 K (Hartree): -421.821935
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1714.0125955951
Atomization energy at 298.15 K (kcal/mol): -1724.3401387171
Atomization enthalpy at 298.15 K (kcal/mol): -1733.823054725
Atomization free energy at 298.15 K (kcal/mol): -1597.786006124