Molecule SMILES: O=CC12COC1C=CC2
Rotational constants A, B, C (GHz): 2.50122, 1.68993, 1.26592
Dipole moment mu (Debye): 1.3362
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1013.8856
Zero-point vibrational energy (Hartree): 0.136391
Internal energy at 0 K (Hartree): -421.824068
Internal energy at 298.15 K (Hartree): -421.816505
Enthalpy at 298.15 K (Hartree): -421.815561
Free energy at 298.15 K (Hartree): -421.856527
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1735.2644428981
Atomization energy at 298.15 K (kcal/mol): -1745.628381542
Atomization enthalpy at 298.15 K (kcal/mol): -1755.11129755
Atomization free energy at 298.15 K (kcal/mol): -1619.4927974521