Molecule SMILES: CC12C=CC3C1COC23
Rotational constants A, B, C (GHz): 2.69618, 2.06624, 1.5393
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 921.0195
Zero-point vibrational energy (Hartree): 0.160933
Internal energy at 0 K (Hartree): -385.8651
Internal energy at 298.15 K (Hartree): -385.858118
Enthalpy at 298.15 K (Hartree): -385.857174
Free energy at 298.15 K (Hartree): -385.895907
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1897.345625035
Atomization energy at 298.15 K (kcal/mol): -1909.8518794051
Atomization enthalpy at 298.15 K (kcal/mol): -1920.520787423
Atomization free energy at 298.15 K (kcal/mol): -1767.4223966211