Molecule SMILES: c1c[nH]c(nc1=O)N
Rotational constants A, B, C (GHz): 3.85578, 2.01016, 1.32346
Dipole moment mu (Debye): 7.7785
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 850.6165
Zero-point vibrational energy (Hartree): 0.098482
Internal energy at 0 K (Hartree): -394.846598
Internal energy at 298.15 K (Hartree): -394.839933
Enthalpy at 298.15 K (Hartree): -394.838989
Free energy at 298.15 K (Hartree): -394.877301
Heat capacity at 298.15 K (cal/mol K): 25.475
Atomization energy at 0 K (kcal/mol): -1344.113610347
Atomization energy at 298.15 K (kcal/mol): -1351.48495857
Atomization enthalpy at 298.15 K (kcal/mol): -1358.596518067
Atomization free energy at 298.15 K (kcal/mol): -1255.755323075