Molecule SMILES: CC1CC11OC(C)C=C1
Rotational constants A, B, C (GHz): 2.89399, 1.30246, 1.0577
Dipole moment mu (Debye): 1.206
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1236.8079
Zero-point vibrational energy (Hartree): 0.181339
Internal energy at 0 K (Hartree): -387.090642
Internal energy at 298.15 K (Hartree): -387.081574
Enthalpy at 298.15 K (Hartree): -387.08063
Free energy at 298.15 K (Hartree): -387.12444
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -2038.5326399991
Atomization energy at 298.15 K (kcal/mol): -2051.507016083
Atomization enthalpy at 298.15 K (kcal/mol): -2063.361916111
Atomization free energy at 298.15 K (kcal/mol): -1897.115329232