Molecule SMILES: C1CC11OC2C=CCC12
Rotational constants A, B, C (GHz): 3.34344, 1.49315, 1.27542
Dipole moment mu (Debye): 1.7863
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1044.2763
Zero-point vibrational energy (Hartree): 0.160474
Internal energy at 0 K (Hartree): -385.867584
Internal energy at 298.15 K (Hartree): -385.86025
Enthalpy at 298.15 K (Hartree): -385.859305
Free energy at 298.15 K (Hartree): -385.899451
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1898.9043573911
Atomization energy at 298.15 K (kcal/mol): -1911.189728593
Atomization enthalpy at 298.15 K (kcal/mol): -1921.858009102
Atomization free energy at 298.15 K (kcal/mol): -1769.646288517