Molecule SMILES: CCC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 2.86859, 1.40823, 1.01839
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1178.884
Zero-point vibrational energy (Hartree): 0.150085
Internal energy at 0 K (Hartree): -398.152807
Internal energy at 298.15 K (Hartree): -398.144609
Enthalpy at 298.15 K (Hartree): -398.143665
Free energy at 298.15 K (Hartree): -398.185689
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1768.405075715
Atomization energy at 298.15 K (kcal/mol): -1779.2584713791
Atomization enthalpy at 298.15 K (kcal/mol): -1789.334383392
Atomization free energy at 298.15 K (kcal/mol): -1645.8011122771