Molecule SMILES: Cc1c(nc(o1)C#N)N
Rotational constants A, B, C (GHz): 3.55771, 1.17172, 0.88734
Dipole moment mu (Debye): 5.8936
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1229.0935
Zero-point vibrational energy (Hartree): 0.101255
Internal energy at 0 K (Hartree): -432.914613
Internal energy at 298.15 K (Hartree): -432.906139
Enthalpy at 298.15 K (Hartree): -432.905195
Free energy at 298.15 K (Hartree): -432.948004
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1482.945584034
Atomization energy at 298.15 K (kcal/mol): -1490.070948729
Atomization enthalpy at 298.15 K (kcal/mol): -1497.774876722
Atomization free energy at 298.15 K (kcal/mol): -1387.146922549