Molecule SMILES: CN=C1N=NON=N1
Rotational constants A, B, C (GHz): 5.00219, 1.76193, 1.3793
Dipole moment mu (Debye): 2.3244
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.1102
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 830.8441
Zero-point vibrational energy (Hartree): 0.068853
Internal energy at 0 K (Hartree): -426.762074
Internal energy at 298.15 K (Hartree): -426.755018
Enthalpy at 298.15 K (Hartree): -426.754074
Free energy at 298.15 K (Hartree): -426.793496
Heat capacity at 298.15 K (cal/mol K): 24.683
Atomization energy at 0 K (kcal/mol): -993.865696943
Atomization energy at 298.15 K (kcal/mol): -999.213328641
Atomization enthalpy at 298.15 K (kcal/mol): -1005.138896128
Atomization free energy at 298.15 K (kcal/mol): -918.713336576