Molecule SMILES: OC1C2CC3OC3C1O2
Rotational constants A, B, C (GHz): 2.34086, 2.0586, 1.74842
Dipole moment mu (Debye): 1.8223
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 869.3683
Zero-point vibrational energy (Hartree): 0.138447
Internal energy at 0 K (Hartree): -458.927252
Internal energy at 298.15 K (Hartree): -458.92074
Enthalpy at 298.15 K (Hartree): -458.919796
Free energy at 298.15 K (Hartree): -458.95781
Heat capacity at 298.15 K (cal/mol K): 27.254
Atomization energy at 0 K (kcal/mol): -1663.3374787911
Atomization energy at 298.15 K (kcal/mol): -1674.360301885
Atomization enthalpy at 298.15 K (kcal/mol): -1683.843217893
Atomization free energy at 298.15 K (kcal/mol): -1546.1169150641