Molecule SMILES: COC1C2OC(=N)OC12
Rotational constants A, B, C (GHz): 2.77689, 1.5517, 1.32075
Dipole moment mu (Debye): 4.1165
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1009.4153
Zero-point vibrational energy (Hartree): 0.124115
Internal energy at 0 K (Hartree): -474.995357
Internal energy at 298.15 K (Hartree): -474.987536
Enthalpy at 298.15 K (Hartree): -474.986592
Free energy at 298.15 K (Hartree): -475.028181
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1557.4698078921
Atomization energy at 298.15 K (kcal/mol): -1566.782041452
Atomization enthalpy at 298.15 K (kcal/mol): -1575.671961455
Atomization free energy at 298.15 K (kcal/mol): -1448.0485535261