Molecule SMILES: C(=O)Nc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.35366, 1.31564, 0.94494
Dipole moment mu (Debye): 4.4036
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1122.3176
Zero-point vibrational energy (Hartree): 0.090893
Internal energy at 0 K (Hartree): -486.083867
Internal energy at 298.15 K (Hartree): -486.076269
Enthalpy at 298.15 K (Hartree): -486.075325
Free energy at 298.15 K (Hartree): -486.116314
Heat capacity at 298.15 K (cal/mol K): 27.629
Atomization energy at 0 K (kcal/mol): -1303.8739682131
Atomization energy at 298.15 K (kcal/mol): -1310.65922303
Atomization enthalpy at 298.15 K (kcal/mol): -1317.770155018
Atomization free energy at 298.15 K (kcal/mol): -1213.604288527