Molecule SMILES: OC1=C(O)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.47898, 1.91565, 1.0806
Dipole moment mu (Debye): 2.9327
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1004.4692
Zero-point vibrational energy (Hartree): 0.090383
Internal energy at 0 K (Hartree): -489.922149
Internal energy at 298.15 K (Hartree): -489.91489
Enthalpy at 298.15 K (Hartree): -489.913946
Free energy at 298.15 K (Hartree): -489.953741
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1363.26957759
Atomization energy at 298.15 K (kcal/mol): -1370.268185467
Atomization enthalpy at 298.15 K (kcal/mol): -1377.379117455
Atomization free energy at 298.15 K (kcal/mol): -1272.823567875