Molecule SMILES: N=C1OCOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.48915, 1.84264, 1.13174
Dipole moment mu (Debye): 5.0547
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 996.0163
Zero-point vibrational energy (Hartree): 0.089778
Internal energy at 0 K (Hartree): -489.891265
Internal energy at 298.15 K (Hartree): -489.883875
Enthalpy at 298.15 K (Hartree): -489.882931
Free energy at 298.15 K (Hartree): -489.923759
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1343.889589634
Atomization energy at 298.15 K (kcal/mol): -1350.805993832
Atomization enthalpy at 298.15 K (kcal/mol): -1357.91692582
Atomization free energy at 298.15 K (kcal/mol): -1254.009593037