Molecule SMILES: OCC1OC2CC2O1
Rotational constants A, B, C (GHz): 3.74315, 1.84397, 1.76163
Dipole moment mu (Debye): 0.7612
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 816.6188
Zero-point vibrational energy (Hartree): 0.129611
Internal energy at 0 K (Hartree): -420.840579
Internal energy at 298.15 K (Hartree): -420.832916
Enthalpy at 298.15 K (Hartree): -420.831972
Free energy at 298.15 K (Hartree): -420.873493
Heat capacity at 298.15 K (cal/mol K): 27.442
Atomization energy at 0 K (kcal/mol): -1512.7974421821
Atomization energy at 298.15 K (kcal/mol): -1522.208822164
Atomization enthalpy at 298.15 K (kcal/mol): -1531.099369676
Atomization free energy at 298.15 K (kcal/mol): -1406.182408064