Molecule SMILES: COC1CC=C(C)C1O
Rotational constants A, B, C (GHz): 2.78373, 1.2977, 0.96841
Dipole moment mu (Debye): 1.1627
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1278.7794
Zero-point vibrational energy (Hartree): 0.181862
Internal energy at 0 K (Hartree): -424.23278
Internal energy at 298.15 K (Hartree): -424.223203
Enthalpy at 298.15 K (Hartree): -424.222259
Free energy at 298.15 K (Hartree): -424.267453
Heat capacity at 298.15 K (cal/mol K): 35.616
Atomization energy at 0 K (kcal/mol): -1991.0496614781
Atomization energy at 298.15 K (kcal/mol): -2003.7040079721
Atomization enthalpy at 298.15 K (kcal/mol): -2015.558908
Atomization free energy at 298.15 K (kcal/mol): -1849.925397414