Molecule SMILES: CC1OCC1(O)CCO
Rotational constants A, B, C (GHz): 3.16144, 0.89421, 0.84624
Dipole moment mu (Debye): 2.2495
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1466.073
Zero-point vibrational energy (Hartree): 0.179802
Internal energy at 0 K (Hartree): -461.338109
Internal energy at 298.15 K (Hartree): -461.327712
Enthalpy at 298.15 K (Hartree): -461.326767
Free energy at 298.15 K (Hartree): -461.374064
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1920.4687041761
Atomization energy at 298.15 K (kcal/mol): -1932.607865781
Atomization enthalpy at 298.15 K (kcal/mol): -1944.4621383
Atomization free energy at 298.15 K (kcal/mol): -1779.892882978