Molecule SMILES: ON=C1C2OC2C2OC12
Rotational constants A, B, C (GHz): 3.28214, 1.50329, 1.168
Dipole moment mu (Debye): 3.2123
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 999.7782
Zero-point vibrational energy (Hartree): 0.100661
Internal energy at 0 K (Hartree): -473.72637
Internal energy at 298.15 K (Hartree): -473.719465
Enthalpy at 298.15 K (Hartree): -473.718521
Free energy at 298.15 K (Hartree): -473.75773
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1389.020664423
Atomization energy at 298.15 K (kcal/mol): -1397.130590739
Atomization enthalpy at 298.15 K (kcal/mol): -1404.834518732
Atomization free energy at 298.15 K (kcal/mol): -1292.051698653