Molecule SMILES: OCC1C2OCC12O
Rotational constants A, B, C (GHz): 3.49174, 1.58637, 1.31374
Dipole moment mu (Debye): 2.5537
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 946.4081
Zero-point vibrational energy (Hartree): 0.129429
Internal energy at 0 K (Hartree): -420.810337
Internal energy at 298.15 K (Hartree): -420.802519
Enthalpy at 298.15 K (Hartree): -420.801574
Free energy at 298.15 K (Hartree): -420.842697
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1493.8203150041
Atomization energy at 298.15 K (kcal/mol): -1503.1344310911
Atomization enthalpy at 298.15 K (kcal/mol): -1512.024351094
Atomization free energy at 298.15 K (kcal/mol): -1386.8576409