Molecule SMILES: CNC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 2.66946, 1.57794, 0.99789
Dipole moment mu (Debye): 1.3786
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1141.1358
Zero-point vibrational energy (Hartree): 0.125287
Internal energy at 0 K (Hartree): -434.051383
Internal energy at 298.15 K (Hartree): -434.043064
Enthalpy at 298.15 K (Hartree): -434.04212
Free energy at 298.15 K (Hartree): -434.084789
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1568.42737005
Atomization energy at 298.15 K (kcal/mol): -1577.427104128
Atomization enthalpy at 298.15 K (kcal/mol): -1586.317024131
Atomization free energy at 298.15 K (kcal/mol): -1459.267159428