Molecule SMILES: c1c(c(=O)nn[nH]1)N
Rotational constants A, B, C (GHz): 3.5928, 2.36968, 1.42885
Dipole moment mu (Debye): 7.0766
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 782.7127
Zero-point vibrational energy (Hartree): 0.085838
Internal energy at 0 K (Hartree): -410.834612
Internal energy at 298.15 K (Hartree): -410.828123
Enthalpy at 298.15 K (Hartree): -410.827179
Free energy at 298.15 K (Hartree): -410.865065
Heat capacity at 298.15 K (cal/mol K): 24.746
Atomization energy at 0 K (kcal/mol): -1187.988116129
Atomization energy at 298.15 K (kcal/mol): -1194.580725683
Atomization enthalpy at 298.15 K (kcal/mol): -1201.099289175
Atomization free energy at 298.15 K (kcal/mol): -1105.850325574