Molecule SMILES: CC12C=CCC1C2O
Rotational constants A, B, C (GHz): 2.71582, 2.27325, 1.78532
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 842.7915
Zero-point vibrational energy (Hartree): 0.154124
Internal energy at 0 K (Hartree): -347.801199
Internal energy at 298.15 K (Hartree): -347.793709
Enthalpy at 298.15 K (Hartree): -347.792764
Free energy at 298.15 K (Hartree): -347.832298
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1761.095223374
Atomization energy at 298.15 K (kcal/mol): -1772.393522919
Atomization enthalpy at 298.15 K (kcal/mol): -1782.469434932
Atomization free energy at 298.15 K (kcal/mol): -1640.482345993