Molecule SMILES: C1CC11COC2CC2C1
Rotational constants A, B, C (GHz): 3.27459, 1.39974, 1.18743
Dipole moment mu (Debye): 1.2704
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1117.0229
Zero-point vibrational energy (Hartree): 0.184614
Internal energy at 0 K (Hartree): -387.062804
Internal energy at 298.15 K (Hartree): -387.055068
Enthalpy at 298.15 K (Hartree): -387.054123
Free energy at 298.15 K (Hartree): -387.094822
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -2021.0640444571
Atomization energy at 298.15 K (kcal/mol): -2034.8742625291
Atomization enthalpy at 298.15 K (kcal/mol): -2046.728535048
Atomization free energy at 298.15 K (kcal/mol): -1878.5297676701