Molecule SMILES: OC1=CC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.99082, 1.90402, 1.28902
Dipole moment mu (Debye): 3.3219
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 866.0969
Zero-point vibrational energy (Hartree): 0.097863
Internal energy at 0 K (Hartree): -394.788323
Internal energy at 298.15 K (Hartree): -394.781689
Enthalpy at 298.15 K (Hartree): -394.780745
Free energy at 298.15 K (Hartree): -394.818969
Heat capacity at 298.15 K (cal/mol K): 25.432
Atomization energy at 0 K (kcal/mol): -1307.545523372
Atomization energy at 298.15 K (kcal/mol): -1314.936324374
Atomization enthalpy at 298.15 K (kcal/mol): -1322.047883871
Atomization free energy at 298.15 K (kcal/mol): -1219.151468087