Molecule SMILES: C1COC(O1)COC=O
Rotational constants A, B, C (GHz): 2.71906, 1.28673, 1.11945
Dipole moment mu (Debye): 3.1242
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1130.2461
Zero-point vibrational energy (Hartree): 0.135727
Internal energy at 0 K (Hartree): -496.115845
Internal energy at 298.15 K (Hartree): -496.107363
Enthalpy at 298.15 K (Hartree): -496.106419
Free energy at 298.15 K (Hartree): -496.150285
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1645.0054308651
Atomization energy at 298.15 K (kcal/mol): -1654.7914337201
Atomization enthalpy at 298.15 K (kcal/mol): -1664.2743497281
Atomization free energy at 298.15 K (kcal/mol): -1529.964833404