Molecule SMILES: OC1=NOC(=N)C=C1
Rotational constants A, B, C (GHz): 5.61924, 1.64832, 1.27447
Dipole moment mu (Debye): 2.6342
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 864.723
Zero-point vibrational energy (Hartree): 0.084574
Internal energy at 0 K (Hartree): -414.645534
Internal energy at 298.15 K (Hartree): -414.63915
Enthalpy at 298.15 K (Hartree): -414.638206
Free energy at 298.15 K (Hartree): -414.676137
Heat capacity at 298.15 K (cal/mol K): 24.231
Atomization energy at 0 K (kcal/mol): -1230.215079266
Atomization energy at 298.15 K (kcal/mol): -1236.874204774
Atomization enthalpy at 298.15 K (kcal/mol): -1243.392768266
Atomization free energy at 298.15 K (kcal/mol): -1148.531605227