Molecule SMILES: OC1CC2OC1CC2O
Rotational constants A, B, C (GHz): 3.16552, 1.38735, 1.2917
Dipole moment mu (Debye): 2.5199
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1042.7755
Zero-point vibrational energy (Hartree): 0.161535
Internal energy at 0 K (Hartree): -460.1697
Internal energy at 298.15 K (Hartree): -460.162035
Enthalpy at 298.15 K (Hartree): -460.161091
Free energy at 298.15 K (Hartree): -460.201665
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1815.1331609091
Atomization energy at 298.15 K (kcal/mol): -1827.209571614
Atomization enthalpy at 298.15 K (kcal/mol): -1837.8784796321
Atomization free energy at 298.15 K (kcal/mol): -1685.424540573