Molecule SMILES: CC12CC1C1(C)OCC21
Rotational constants A, B, C (GHz): 2.71361, 1.51067, 1.364
Dipole moment mu (Debye): 1.8769
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1083.4674
Zero-point vibrational energy (Hartree): 0.181852
Internal energy at 0 K (Hartree): -387.044366
Internal energy at 298.15 K (Hartree): -387.035947
Enthalpy at 298.15 K (Hartree): -387.035003
Free energy at 298.15 K (Hartree): -387.07664
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -2009.4940335151
Atomization energy at 298.15 K (kcal/mol): -2022.8756629401
Atomization enthalpy at 298.15 K (kcal/mol): -2034.730562968
Atomization free energy at 298.15 K (kcal/mol): -1867.1203990321