Molecule SMILES: c1c(c([nH]c1N)C#N)N
Rotational constants A, B, C (GHz): 2.94102, 1.28106, 0.89471
Dipole moment mu (Debye): 6.0509
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1219.2016
Zero-point vibrational energy (Hartree): 0.114766
Internal energy at 0 K (Hartree): -413.039824
Internal energy at 298.15 K (Hartree): -413.031125
Enthalpy at 298.15 K (Hartree): -413.030181
Free energy at 298.15 K (Hartree): -413.072816
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1549.245674938
Atomization energy at 298.15 K (kcal/mol): -1557.118402852
Atomization enthalpy at 298.15 K (kcal/mol): -1565.41532685
Atomization free energy at 298.15 K (kcal/mol): -1446.459073229