Molecule SMILES: C1C2C1C1OCC2O1
Rotational constants A, B, C (GHz): 3.56372, 2.51909, 2.4668
Dipole moment mu (Debye): 1.7721
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 673.9796
Zero-point vibrational energy (Hartree): 0.134042
Internal energy at 0 K (Hartree): -383.716848
Internal energy at 298.15 K (Hartree): -383.711488
Enthalpy at 298.15 K (Hartree): -383.710544
Free energy at 298.15 K (Hartree): -383.745957
Heat capacity at 298.15 K (cal/mol K): 22.962
Atomization energy at 0 K (kcal/mol): -1571.8309788661
Atomization energy at 298.15 K (kcal/mol): -1582.688139584
Atomization enthalpy at 298.15 K (kcal/mol): -1591.578687096
Atomization free energy at 298.15 K (kcal/mol): -1463.084296675