Molecule SMILES: O=CC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.73698, 1.43889, 1.41987
Dipole moment mu (Debye): 2.7261
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 958.7973
Zero-point vibrational energy (Hartree): 0.137059
Internal energy at 0 K (Hartree): -421.831732
Internal energy at 298.15 K (Hartree): -421.824718
Enthalpy at 298.15 K (Hartree): -421.823774
Free energy at 298.15 K (Hartree): -421.864547
Heat capacity at 298.15 K (cal/mol K): 27.48
Atomization energy at 0 K (kcal/mol): -1740.0736718741
Atomization energy at 298.15 K (kcal/mol): -1750.7821129591
Atomization enthalpy at 298.15 K (kcal/mol): -1760.265028967
Atomization free energy at 298.15 K (kcal/mol): -1624.5254196321