Molecule SMILES: OCCC1OC11COC1
Rotational constants A, B, C (GHz): 4.86866, 0.73018, 0.68758
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1634.6468
Zero-point vibrational energy (Hartree): 0.157321
Internal energy at 0 K (Hartree): -460.108209
Internal energy at 298.15 K (Hartree): -460.09883
Enthalpy at 298.15 K (Hartree): -460.097886
Free energy at 298.15 K (Hartree): -460.143509
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1776.5470049901
Atomization energy at 298.15 K (kcal/mol): -1787.547865269
Atomization enthalpy at 298.15 K (kcal/mol): -1798.216773287
Atomization free energy at 298.15 K (kcal/mol): -1648.931127169