Molecule SMILES: CC12CCOC1C1CC21
Rotational constants A, B, C (GHz): 2.17517, 1.99518, 1.4982
Dipole moment mu (Debye): 1.6042
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1005.2925
Zero-point vibrational energy (Hartree): 0.184196
Internal energy at 0 K (Hartree): -387.066443
Internal energy at 298.15 K (Hartree): -387.058568
Enthalpy at 298.15 K (Hartree): -387.057624
Free energy at 298.15 K (Hartree): -387.098568
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -2023.347549708
Atomization energy at 298.15 K (kcal/mol): -2037.070544029
Atomization enthalpy at 298.15 K (kcal/mol): -2048.925444057
Atomization free energy at 298.15 K (kcal/mol): -1880.880416384