Molecule SMILES: C(=O)Nc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.34709, 1.26436, 0.9177
Dipole moment mu (Debye): 3.9952
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1153.3446
Zero-point vibrational energy (Hartree): 0.09056
Internal energy at 0 K (Hartree): -486.082167
Internal energy at 298.15 K (Hartree): -486.074137
Enthalpy at 298.15 K (Hartree): -486.073192
Free energy at 298.15 K (Hartree): -486.116047
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1302.807202913
Atomization energy at 298.15 K (kcal/mol): -1309.321373842
Atomization enthalpy at 298.15 K (kcal/mol): -1316.431678321
Atomization free energy at 298.15 K (kcal/mol): -1213.436743624