Molecule SMILES: COC12C(C)C1C1CC21
Rotational constants A, B, C (GHz): 2.33731, 1.52484, 1.22812
Dipole moment mu (Debye): 0.9145
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1145.9117
Zero-point vibrational energy (Hartree): 0.181121
Internal energy at 0 K (Hartree): -386.997105
Internal energy at 298.15 K (Hartree): -386.988039
Enthalpy at 298.15 K (Hartree): -386.987095
Free energy at 298.15 K (Hartree): -387.030794
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1979.837330666
Atomization energy at 298.15 K (kcal/mol): -1992.812961768
Atomization enthalpy at 298.15 K (kcal/mol): -2004.667861796
Atomization free energy at 298.15 K (kcal/mol): -1838.3516214181