Molecule SMILES: CN1C=NC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.31292, 1.47521, 1.0273
Dipole moment mu (Debye): 6.3699
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1094.6391
Zero-point vibrational energy (Hartree): 0.114972
Internal energy at 0 K (Hartree): -450.171993
Internal energy at 298.15 K (Hartree): -450.164115
Enthalpy at 298.15 K (Hartree): -450.16317
Free energy at 298.15 K (Hartree): -450.204897
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1495.507059196
Atomization energy at 298.15 K (kcal/mol): -1503.89434449
Atomization enthalpy at 298.15 K (kcal/mol): -1512.190640979
Atomization free energy at 298.15 K (kcal/mol): -1392.409213023