Molecule SMILES: ON=C1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.4673, 1.53111, 1.31143
Dipole moment mu (Debye): 0.4008
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 942.3661
Zero-point vibrational energy (Hartree): 0.101221
Internal energy at 0 K (Hartree): -473.700217
Internal energy at 298.15 K (Hartree): -473.693726
Enthalpy at 298.15 K (Hartree): -473.692782
Free energy at 298.15 K (Hartree): -473.731173
Heat capacity at 298.15 K (cal/mol K): 25.879
Atomization energy at 0 K (kcal/mol): -1372.6094215461
Atomization energy at 298.15 K (kcal/mol): -1380.979136588
Atomization enthalpy at 298.15 K (kcal/mol): -1388.6830645811
Atomization free energy at 298.15 K (kcal/mol): -1275.38694214