Molecule SMILES: C1CC1C1CC11COC1
Rotational constants A, B, C (GHz): 3.52152, 0.97839, 0.88674
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1392.388
Zero-point vibrational energy (Hartree): 0.182529
Internal energy at 0 K (Hartree): -387.034291
Internal energy at 298.15 K (Hartree): -387.025603
Enthalpy at 298.15 K (Hartree): -387.024659
Free energy at 298.15 K (Hartree): -387.068398
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -2003.1718803401
Atomization energy at 298.15 K (kcal/mol): -2016.3847098441
Atomization enthalpy at 298.15 K (kcal/mol): -2028.239609872
Atomization free energy at 298.15 K (kcal/mol): -1861.9484698541