Molecule SMILES: OCC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.27035, 1.3789, 1.21003
Dipole moment mu (Debye): 1.3398
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1104.746
Zero-point vibrational energy (Hartree): 0.184628
Internal energy at 0 K (Hartree): -387.046024
Internal energy at 298.15 K (Hartree): -387.038287
Enthalpy at 298.15 K (Hartree): -387.037343
Free energy at 298.15 K (Hartree): -387.077962
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -2010.534443437
Atomization energy at 298.15 K (kcal/mol): -2024.3440340001
Atomization enthalpy at 298.15 K (kcal/mol): -2036.198934028
Atomization free energy at 298.15 K (kcal/mol): -1867.94996593