Molecule SMILES: CC1=CC2C3OC(C1)C23
Rotational constants A, B, C (GHz): 3.39304, 1.53094, 1.28749
Dipole moment mu (Debye): 1.5066
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1038.7779
Zero-point vibrational energy (Hartree): 0.160879
Internal energy at 0 K (Hartree): -385.868885
Internal energy at 298.15 K (Hartree): -385.861678
Enthalpy at 298.15 K (Hartree): -385.860734
Free energy at 298.15 K (Hartree): -385.900185
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1899.7207466
Atomization energy at 298.15 K (kcal/mol): -1912.0858114451
Atomization enthalpy at 298.15 K (kcal/mol): -1922.754719463
Atomization free energy at 298.15 K (kcal/mol): -1770.1068801231