Molecule SMILES: c1c(nc(o1)CC#N)N
Rotational constants A, B, C (GHz): 4.9561, 0.91997, 0.85746
Dipole moment mu (Debye): 3.6514
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1306.3436
Zero-point vibrational energy (Hartree): 0.102132
Internal energy at 0 K (Hartree): -432.909773
Internal energy at 298.15 K (Hartree): -432.901683
Enthalpy at 298.15 K (Hartree): -432.900739
Free energy at 298.15 K (Hartree): -432.943469
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1479.908440474
Atomization energy at 298.15 K (kcal/mol): -1487.274768625
Atomization enthalpy at 298.15 K (kcal/mol): -1494.978696618
Atomization free energy at 298.15 K (kcal/mol): -1384.301169234