Molecule SMILES: O=C1COCC2OC12
Rotational constants A, B, C (GHz): 3.23463, 2.35148, 1.57021
Dipole moment mu (Debye): 2.6284
Isotropic polarizability alpha (Bohr^3): 57.52
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 784.0633
Zero-point vibrational energy (Hartree): 0.107801
Internal energy at 0 K (Hartree): -419.66409
Internal energy at 298.15 K (Hartree): -419.65759
Enthalpy at 298.15 K (Hartree): -419.656646
Free energy at 298.15 K (Hartree): -419.694924
Heat capacity at 298.15 K (cal/mol K): 24.291
Atomization energy at 0 K (kcal/mol): -1402.3916261951
Atomization energy at 298.15 K (kcal/mol): -1410.755693656
Atomization enthalpy at 298.15 K (kcal/mol): -1418.460249158
Atomization free energy at 298.15 K (kcal/mol): -1307.842335129