Molecule SMILES: OCC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 3.66481, 1.19695, 1.07148
Dipole moment mu (Debye): 1.5125
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1195.8563
Zero-point vibrational energy (Hartree): 0.183974
Internal energy at 0 K (Hartree): -387.064854
Internal energy at 298.15 K (Hartree): -387.056642
Enthalpy at 298.15 K (Hartree): -387.055698
Free energy at 298.15 K (Hartree): -387.097484
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -2022.3504379071
Atomization energy at 298.15 K (kcal/mol): -2035.861961695
Atomization enthalpy at 298.15 K (kcal/mol): -2047.716861723
Atomization free energy at 298.15 K (kcal/mol): -1880.2001966281