Molecule SMILES: c1c([nH]c(=O)cn1)N
Rotational constants A, B, C (GHz): 3.7962, 1.99676, 1.31037
Dipole moment mu (Debye): 5.7156
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 856.254
Zero-point vibrational energy (Hartree): 0.098145
Internal energy at 0 K (Hartree): -394.838866
Internal energy at 298.15 K (Hartree): -394.832277
Enthalpy at 298.15 K (Hartree): -394.831333
Free energy at 298.15 K (Hartree): -394.869409
Heat capacity at 298.15 K (cal/mol K): 25.365
Atomization energy at 0 K (kcal/mol): -1339.261710759
Atomization energy at 298.15 K (kcal/mol): -1346.680749666
Atomization enthalpy at 298.15 K (kcal/mol): -1353.792309163
Atomization free energy at 298.15 K (kcal/mol): -1250.803022047