Molecule SMILES: CC1COC1C1CC1
Rotational constants A, B, C (GHz): 3.60878, 1.50594, 1.18652
Dipole moment mu (Debye): 1.7316
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1073.3296
Zero-point vibrational energy (Hartree): 0.177096
Internal energy at 0 K (Hartree): -348.974566
Internal energy at 298.15 K (Hartree): -348.966257
Enthalpy at 298.15 K (Hartree): -348.965312
Free energy at 298.15 K (Hartree): -349.008
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1869.541956263
Atomization energy at 298.15 K (kcal/mol): -1882.103431425
Atomization enthalpy at 298.15 K (kcal/mol): -1893.365335448
Atomization free energy at 298.15 K (kcal/mol): -1737.023350625