Molecule SMILES: CC1C2C=CC11OCC21
Rotational constants A, B, C (GHz): 2.7361, 1.7816, 1.55366
Dipole moment mu (Debye): 1.5164
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 956.0399
Zero-point vibrational energy (Hartree): 0.16018
Internal energy at 0 K (Hartree): -385.789333
Internal energy at 298.15 K (Hartree): -385.782234
Enthalpy at 298.15 K (Hartree): -385.78129
Free energy at 298.15 K (Hartree): -385.820225
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1849.8011506321
Atomization energy at 298.15 K (kcal/mol): -1862.2339864491
Atomization enthalpy at 298.15 K (kcal/mol): -1872.902894467
Atomization free energy at 298.15 K (kcal/mol): -1719.9312604831