Molecule SMILES: OC1C(=N)OCOC1=O
Rotational constants A, B, C (GHz): 2.2229, 1.97321, 1.15194
Dipole moment mu (Debye): 4.6926
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 995.3269
Zero-point vibrational energy (Hartree): 0.101339
Internal energy at 0 K (Hartree): -510.992981
Internal energy at 298.15 K (Hartree): -510.98548
Enthalpy at 298.15 K (Hartree): -510.984536
Free energy at 298.15 K (Hartree): -511.02512
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1419.645613659
Atomization energy at 298.15 K (kcal/mol): -1427.380917102
Atomization enthalpy at 298.15 K (kcal/mol): -1435.084845095
Atomization free energy at 298.15 K (kcal/mol): -1322.909453728