Molecule SMILES: CC1OCC11C2CC1C2
Rotational constants A, B, C (GHz): 2.97029, 1.51054, 1.20295
Dipole moment mu (Debye): 1.7861
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1102.707
Zero-point vibrational energy (Hartree): 0.1832
Internal energy at 0 K (Hartree): -387.02155
Internal energy at 298.15 K (Hartree): -387.013554
Enthalpy at 298.15 K (Hartree): -387.01261
Free energy at 298.15 K (Hartree): -387.054119
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1995.176788171
Atomization energy at 298.15 K (kcal/mol): -2008.823853903
Atomization enthalpy at 298.15 K (kcal/mol): -2020.678753931
Atomization free energy at 298.15 K (kcal/mol): -1852.988268843