Molecule SMILES: CN1N=NNC(=O)C1=N
Rotational constants A, B, C (GHz): 2.5444, 1.89794, 1.09449
Dipole moment mu (Debye): 1.2379
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1017.9141
Zero-point vibrational energy (Hartree): 0.102271
Internal energy at 0 K (Hartree): -466.167407
Internal energy at 298.15 K (Hartree): -466.159655
Enthalpy at 298.15 K (Hartree): -466.158711
Free energy at 298.15 K (Hartree): -466.199891
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1344.025131578
Atomization energy at 298.15 K (kcal/mol): -1351.602302753
Atomization enthalpy at 298.15 K (kcal/mol): -1359.306230746
Atomization free energy at 298.15 K (kcal/mol): -1247.041105592