Molecule SMILES: CC1OC2C=CC3C1C23
Rotational constants A, B, C (GHz): 2.593, 1.85786, 1.7924
Dipole moment mu (Debye): 1.5304
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 910.0162
Zero-point vibrational energy (Hartree): 0.16181
Internal energy at 0 K (Hartree): -385.883632
Internal energy at 298.15 K (Hartree): -385.876685
Enthalpy at 298.15 K (Hartree): -385.875741
Free energy at 298.15 K (Hartree): -385.914573
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1908.974621823
Atomization energy at 298.15 K (kcal/mol): -1921.502839008
Atomization enthalpy at 298.15 K (kcal/mol): -1932.171747026
Atomization free energy at 298.15 K (kcal/mol): -1779.135479615