Molecule SMILES: c1c(c(=O)cn[nH]1)N
Rotational constants A, B, C (GHz): 3.5561, 2.27867, 1.39022
Dipole moment mu (Debye): 5.1367
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 812.6527
Zero-point vibrational energy (Hartree): 0.098675
Internal energy at 0 K (Hartree): -394.809674
Internal energy at 298.15 K (Hartree): -394.803179
Enthalpy at 298.15 K (Hartree): -394.802235
Free energy at 298.15 K (Hartree): -394.840024
Heat capacity at 298.15 K (cal/mol K): 25.27
Atomization energy at 0 K (kcal/mol): -1320.943468031
Atomization energy at 298.15 K (kcal/mol): -1328.421492784
Atomization enthalpy at 298.15 K (kcal/mol): -1335.533052281
Atomization free energy at 298.15 K (kcal/mol): -1232.363670082