Molecule SMILES: O=CC#CC1C2CC1O2
Rotational constants A, B, C (GHz): 5.80916, 0.72735, 0.69426
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1554.7626
Zero-point vibrational energy (Hartree): 0.111089
Internal energy at 0 K (Hartree): -420.524894
Internal energy at 298.15 K (Hartree): -420.516823
Enthalpy at 298.15 K (Hartree): -420.515879
Free energy at 298.15 K (Hartree): -420.559422
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1547.8726852461
Atomization energy at 298.15 K (kcal/mol): -1556.1407438301
Atomization enthalpy at 298.15 K (kcal/mol): -1564.437667828
Atomization free energy at 298.15 K (kcal/mol): -1446.770317693