Molecule SMILES: c1c[nH]nc(c1=O)N
Rotational constants A, B, C (GHz): 3.48113, 2.37813, 1.41358
Dipole moment mu (Debye): 3.9912
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 803.3092
Zero-point vibrational energy (Hartree): 0.09856
Internal energy at 0 K (Hartree): -394.820475
Internal energy at 298.15 K (Hartree): -394.813899
Enthalpy at 298.15 K (Hartree): -394.812955
Free energy at 298.15 K (Hartree): -394.850879
Heat capacity at 298.15 K (cal/mol K): 25.547
Atomization energy at 0 K (kcal/mol): -1327.72119274
Atomization energy at 298.15 K (kcal/mol): -1335.148389264
Atomization enthalpy at 298.15 K (kcal/mol): -1342.259948761
Atomization free energy at 298.15 K (kcal/mol): -1239.175280277