Molecule SMILES: CC1OC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.15156, 1.74366, 1.38527
Dipole moment mu (Debye): 0.8886
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 982.7583
Zero-point vibrational energy (Hartree): 0.160869
Internal energy at 0 K (Hartree): -385.838335
Internal energy at 298.15 K (Hartree): -385.831205
Enthalpy at 298.15 K (Hartree): -385.830261
Free energy at 298.15 K (Hartree): -385.869459
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1880.55034665
Atomization energy at 298.15 K (kcal/mol): -1892.963729688
Atomization enthalpy at 298.15 K (kcal/mol): -1903.632637706
Atomization free energy at 298.15 K (kcal/mol): -1750.826038589