Molecule SMILES: OC1C2OCC11CCC21
Rotational constants A, B, C (GHz): 2.81116, 1.69221, 1.53681
Dipole moment mu (Debye): 1.7994
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 955.1132
Zero-point vibrational energy (Hartree): 0.161659
Internal energy at 0 K (Hartree): -422.957673
Internal energy at 298.15 K (Hartree): -422.950765
Enthalpy at 298.15 K (Hartree): -422.94982
Free energy at 298.15 K (Hartree): -422.988442
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1818.7601629291
Atomization energy at 298.15 K (kcal/mol): -1831.312225456
Atomization enthalpy at 298.15 K (kcal/mol): -1841.980505965
Atomization free energy at 298.15 K (kcal/mol): -1688.557065501