Molecule SMILES: C1OC2COCC1O2
Rotational constants A, B, C (GHz): 3.15363, 2.62572, 2.19534
Dipole moment mu (Debye): 1.1868
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 704.6653
Zero-point vibrational energy (Hartree): 0.133704
Internal energy at 0 K (Hartree): -420.875167
Internal energy at 298.15 K (Hartree): -420.86925
Enthalpy at 298.15 K (Hartree): -420.868306
Free energy at 298.15 K (Hartree): -420.904998
Heat capacity at 298.15 K (cal/mol K): 23.605
Atomization energy at 0 K (kcal/mol): -1534.501723474
Atomization energy at 298.15 K (kcal/mol): -1545.00873417
Atomization enthalpy at 298.15 K (kcal/mol): -1553.899281682
Atomization free energy at 298.15 K (kcal/mol): -1425.952079109