Molecule SMILES: OCCC12OC3C1OC23
Rotational constants A, B, C (GHz): 3.99792, 1.01407, 0.92722
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1265.2668
Zero-point vibrational energy (Hartree): 0.133634
Internal energy at 0 K (Hartree): -458.835476
Internal energy at 298.15 K (Hartree): -458.827334
Enthalpy at 298.15 K (Hartree): -458.826389
Free energy at 298.15 K (Hartree): -458.868913
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1605.7472128071
Atomization energy at 298.15 K (kcal/mol): -1615.7471962311
Atomization enthalpy at 298.15 K (kcal/mol): -1625.2294847301
Atomization free energy at 298.15 K (kcal/mol): -1490.3332474911