Molecule SMILES: CN1N=NC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.27375, 1.51948, 1.04464
Dipole moment mu (Debye): 5.0329
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1066.3517
Zero-point vibrational energy (Hartree): 0.101569
Internal energy at 0 K (Hartree): -466.169736
Internal energy at 298.15 K (Hartree): -466.161773
Enthalpy at 298.15 K (Hartree): -466.160828
Free energy at 298.15 K (Hartree): -466.203555
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1345.486600039
Atomization energy at 298.15 K (kcal/mol): -1352.931366815
Atomization enthalpy at 298.15 K (kcal/mol): -1360.634667299
Atomization free energy at 298.15 K (kcal/mol): -1249.340298568