Molecule SMILES: C1OCC2COCC1O2
Rotational constants A, B, C (GHz): 2.36718, 1.97691, 1.67192
Dipole moment mu (Debye): 0.9637
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 919.7038
Zero-point vibrational energy (Hartree): 0.16269
Internal energy at 0 K (Hartree): -460.156946
Internal energy at 298.15 K (Hartree): -460.150008
Enthalpy at 298.15 K (Hartree): -460.149064
Free energy at 298.15 K (Hartree): -460.187973
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1807.1299111231
Atomization energy at 298.15 K (kcal/mol): -1819.662520871
Atomization enthalpy at 298.15 K (kcal/mol): -1830.331428889
Atomization free energy at 298.15 K (kcal/mol): -1676.832687345