Molecule SMILES: OCC1OC1CO
Rotational constants A, B, C (GHz): 6.6345, 1.33699, 1.27664
Dipole moment mu (Debye): 0.5495
Isotropic polarizability alpha (Bohr^3): 53.55
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 934.9848
Zero-point vibrational energy (Hartree): 0.123894
Internal energy at 0 K (Hartree): -382.751729
Internal energy at 298.15 K (Hartree): -382.743927
Enthalpy at 298.15 K (Hartree): -382.742983
Free energy at 298.15 K (Hartree): -382.784392
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1360.8913184801
Atomization energy at 298.15 K (kcal/mol): -1369.326294458
Atomization enthalpy at 298.15 K (kcal/mol): -1377.624473474
Atomization free energy at 298.15 K (kcal/mol): -1263.2458980081