Molecule SMILES: CN1C=NOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.52036, 1.87107, 1.08124
Dipole moment mu (Debye): 4.3284
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1033.3607
Zero-point vibrational energy (Hartree): 0.100782
Internal energy at 0 K (Hartree): -469.999147
Internal energy at 298.15 K (Hartree): -469.991039
Enthalpy at 298.15 K (Hartree): -469.990095
Free energy at 298.15 K (Hartree): -470.033109
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1399.315577077
Atomization energy at 298.15 K (kcal/mol): -1406.669982557
Atomization enthalpy at 298.15 K (kcal/mol): -1414.37391055
Atomization free energy at 298.15 K (kcal/mol): -1303.619199559