Molecule SMILES: CC1C2OC3(C)C2C13C
Rotational constants A, B, C (GHz): 2.26219, 1.77276, 1.37778
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1072.1841
Zero-point vibrational energy (Hartree): 0.180667
Internal energy at 0 K (Hartree): -387.043033
Internal energy at 298.15 K (Hartree): -387.034008
Enthalpy at 298.15 K (Hartree): -387.033064
Free energy at 298.15 K (Hartree): -387.076025
Heat capacity at 298.15 K (cal/mol K): 34.96
Atomization energy at 0 K (kcal/mol): -2008.657564018
Atomization energy at 298.15 K (kcal/mol): -2021.658922989
Atomization enthalpy at 298.15 K (kcal/mol): -2033.513823017
Atomization free energy at 298.15 K (kcal/mol): -1866.734480997