Molecule SMILES: CN1N=NC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.25935, 1.44661, 1.00829
Dipole moment mu (Debye): 5.3198
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1110.6731
Zero-point vibrational energy (Hartree): 0.112932
Internal energy at 0 K (Hartree): -450.101747
Internal energy at 298.15 K (Hartree): -450.093649
Enthalpy at 298.15 K (Hartree): -450.092705
Free energy at 298.15 K (Hartree): -450.134551
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1451.427061982
Atomization energy at 298.15 K (kcal/mol): -1459.676295296
Atomization enthalpy at 298.15 K (kcal/mol): -1467.973219294
Atomization free energy at 298.15 K (kcal/mol): -1348.266464909