Molecule SMILES: c1c(nc(o1)N)C#N
Rotational constants A, B, C (GHz): 7.09874, 1.35768, 1.1407
Dipole moment mu (Debye): 6.05
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 938.9165
Zero-point vibrational energy (Hartree): 0.074072
Internal energy at 0 K (Hartree): -393.628214
Internal energy at 298.15 K (Hartree): -393.621653
Enthalpy at 298.15 K (Hartree): -393.620709
Free energy at 298.15 K (Hartree): -393.658902
Heat capacity at 298.15 K (cal/mol K): 24.039
Atomization energy at 0 K (kcal/mol): -1207.418304805
Atomization energy at 298.15 K (kcal/mol): -1213.077808476
Atomization enthalpy at 298.15 K (kcal/mol): -1219.003375963
Atomization free energy at 298.15 K (kcal/mol): -1132.42156667