Molecule SMILES: CN=C1NC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.84644, 1.22468, 0.93432
Dipole moment mu (Debye): 1.4745
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1199.1515
Zero-point vibrational energy (Hartree): 0.11278
Internal energy at 0 K (Hartree): -450.104933
Internal energy at 298.15 K (Hartree): -450.096535
Enthalpy at 298.15 K (Hartree): -450.095591
Free energy at 298.15 K (Hartree): -450.139604
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1453.426305656
Atomization energy at 298.15 K (kcal/mol): -1461.48728627
Atomization enthalpy at 298.15 K (kcal/mol): -1469.784210268
Atomization free energy at 298.15 K (kcal/mol): -1351.437267886