Molecule SMILES: Cc1c(nc([nH]1)C#C)N
Rotational constants A, B, C (GHz): 3.6075, 1.13024, 0.86675
Dipole moment mu (Debye): 3.1888
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1292.0737
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -396.944465
Internal energy at 298.15 K (Hartree): -396.935412
Enthalpy at 298.15 K (Hartree): -396.934468
Free energy at 298.15 K (Hartree): -396.978025
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1638.011215551
Atomization energy at 298.15 K (kcal/mol): -1646.550985532
Atomization enthalpy at 298.15 K (kcal/mol): -1655.440905535
Atomization free energy at 298.15 K (kcal/mol): -1529.2036649871