Molecule SMILES: c1nc(c(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.51614, 2.46535, 1.44922
Dipole moment mu (Debye): 1.5375
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 773.6075
Zero-point vibrational energy (Hartree): 0.087197
Internal energy at 0 K (Hartree): -410.889392
Internal energy at 298.15 K (Hartree): -410.882973
Enthalpy at 298.15 K (Hartree): -410.882029
Free energy at 298.15 K (Hartree): -410.919816
Heat capacity at 298.15 K (cal/mol K): 24.12
Atomization energy at 0 K (kcal/mol): -1222.363059149
Atomization energy at 298.15 K (kcal/mol): -1228.999594333
Atomization enthalpy at 298.15 K (kcal/mol): -1235.518157825
Atomization free energy at 298.15 K (kcal/mol): -1140.207070833