Molecule SMILES: O=CC12CC(C#C)C1O2
Rotational constants A, B, C (GHz): 5.61026, 0.96328, 0.89828
Dipole moment mu (Debye): 3.5107
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1251.9068
Zero-point vibrational energy (Hartree): 0.109618
Internal energy at 0 K (Hartree): -420.553254
Internal energy at 298.15 K (Hartree): -420.544943
Enthalpy at 298.15 K (Hartree): -420.543999
Free energy at 298.15 K (Hartree): -420.586531
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1565.6688404861
Atomization energy at 298.15 K (kcal/mol): -1573.78629691
Atomization enthalpy at 298.15 K (kcal/mol): -1582.083220908
Atomization free energy at 298.15 K (kcal/mol): -1463.781459174