Molecule SMILES: N=C1N=NOC(=N1)C#N
Rotational constants A, B, C (GHz): 2.29868, 0.896, 0.65926
Dipole moment mu (Debye): 4.7562
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.3053
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1515.1478
Zero-point vibrational energy (Hartree): 0.047682
Internal energy at 0 K (Hartree): -463.84395
Internal energy at 298.15 K (Hartree): -463.833025
Enthalpy at 298.15 K (Hartree): -463.832081
Free energy at 298.15 K (Hartree): -463.885331
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1141.738192793
Atomization energy at 298.15 K (kcal/mol): -1143.770066935
Atomization enthalpy at 298.15 K (kcal/mol): -1149.102010908
Atomization free energy at 298.15 K (kcal/mol): -1077.079037924