Molecule SMILES: CC12OC3C=CC1C23
Rotational constants A, B, C (GHz): 4.34657, 2.20714, 1.89551
Dipole moment mu (Debye): 1.4544
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 751.8428
Zero-point vibrational energy (Hartree): 0.131143
Internal energy at 0 K (Hartree): -346.565027
Internal energy at 298.15 K (Hartree): -346.558752
Enthalpy at 298.15 K (Hartree): -346.557808
Free energy at 298.15 K (Hartree): -346.594924
Heat capacity at 298.15 K (cal/mol K): 25.723
Atomization energy at 0 K (kcal/mol): -1613.23778774
Atomization energy at 298.15 K (kcal/mol): -1623.521405232
Atomization enthalpy at 298.15 K (kcal/mol): -1632.411952744
Atomization free energy at 298.15 K (kcal/mol): -1505.241606313