Molecule SMILES: OCC12CC3(O)C1OC23
Rotational constants A, B, C (GHz): 3.42098, 1.27349, 1.09889
Dipole moment mu (Debye): 1.8138
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1108.8404
Zero-point vibrational energy (Hartree): 0.134095
Internal energy at 0 K (Hartree): -458.855528
Internal energy at 298.15 K (Hartree): -458.847272
Enthalpy at 298.15 K (Hartree): -458.846328
Free energy at 298.15 K (Hartree): -458.888292
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1618.3300232751
Atomization energy at 298.15 K (kcal/mol): -1628.258470673
Atomization enthalpy at 298.15 K (kcal/mol): -1637.7413866811
Atomization free energy at 298.15 K (kcal/mol): -1502.4937444021