Molecule SMILES: CN=C1N=NOC(N)=N1
Rotational constants A, B, C (GHz): 1.48271, 1.19958, 0.6937
Dipole moment mu (Debye): 2.0651
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1544.0691
Zero-point vibrational energy (Hartree): 0.09531
Internal energy at 0 K (Hartree): -466.263299
Internal energy at 298.15 K (Hartree): -466.250856
Enthalpy at 298.15 K (Hartree): -466.249912
Free energy at 298.15 K (Hartree): -466.307205
Heat capacity at 298.15 K (cal/mol K): 35.893
Atomization energy at 0 K (kcal/mol): -1404.198224606
Atomization energy at 298.15 K (kcal/mol): -1408.831751062
Atomization enthalpy at 298.15 K (kcal/mol): -1416.535679055
Atomization free energy at 298.15 K (kcal/mol): -1314.381606418