Molecule SMILES: c1c(nc2n1CC2)C#N
Rotational constants A, B, C (GHz): 6.61037, 1.05428, 0.91992
Dipole moment mu (Debye): 8.1079
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1189.6582
Zero-point vibrational energy (Hartree): 0.103807
Internal energy at 0 K (Hartree): -395.749413
Internal energy at 298.15 K (Hartree): -395.742375
Enthalpy at 298.15 K (Hartree): -395.741431
Free energy at 298.15 K (Hartree): -395.78129
Heat capacity at 298.15 K (cal/mol K): 25.849
Atomization energy at 0 K (kcal/mol): -1515.956949997
Atomization energy at 298.15 K (kcal/mol): -1523.984045125
Atomization enthalpy at 298.15 K (kcal/mol): -1531.687973118
Atomization free energy at 298.15 K (kcal/mol): -1419.464263558