Molecule SMILES: CC12OCC3C=CC1C23
Rotational constants A, B, C (GHz): 2.92533, 1.90833, 1.49902
Dipole moment mu (Debye): 1.2195
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 941.9885
Zero-point vibrational energy (Hartree): 0.161222
Internal energy at 0 K (Hartree): -385.88801
Internal energy at 298.15 K (Hartree): -385.880949
Enthalpy at 298.15 K (Hartree): -385.880005
Free energy at 298.15 K (Hartree): -385.918947
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1911.7218562251
Atomization energy at 298.15 K (kcal/mol): -1924.178537384
Atomization enthalpy at 298.15 K (kcal/mol): -1934.847445402
Atomization free energy at 298.15 K (kcal/mol): -1781.880203981