Molecule SMILES: C1CC1C1COC2CC12
Rotational constants A, B, C (GHz): 3.66666, 1.12208, 0.96259
Dipole moment mu (Debye): 1.4733
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1278.7125
Zero-point vibrational energy (Hartree): 0.184215
Internal energy at 0 K (Hartree): -387.061324
Internal energy at 298.15 K (Hartree): -387.05332
Enthalpy at 298.15 K (Hartree): -387.052376
Free energy at 298.15 K (Hartree): -387.094194
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -2020.1353311371
Atomization energy at 298.15 K (kcal/mol): -2033.7773767971
Atomization enthalpy at 298.15 K (kcal/mol): -2045.632276825
Atomization free energy at 298.15 K (kcal/mol): -1878.1356920181