Molecule SMILES: C1OC2CC1CC1OC21
Rotational constants A, B, C (GHz): 2.79518, 1.87222, 1.56274
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 919.1351
Zero-point vibrational energy (Hartree): 0.163079
Internal energy at 0 K (Hartree): -423.02599
Internal energy at 298.15 K (Hartree): -423.019354
Enthalpy at 298.15 K (Hartree): -423.01841
Free energy at 298.15 K (Hartree): -423.05679
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1861.629695282
Atomization energy at 298.15 K (kcal/mol): -1874.3524402571
Atomization enthalpy at 298.15 K (kcal/mol): -1885.021348275
Atomization free energy at 298.15 K (kcal/mol): -1731.4460506331