Molecule SMILES: c1([nH]c(=O)nc(n1)O)N
Rotational constants A, B, C (GHz): 2.0537, 1.99411, 1.01206
Dipole moment mu (Debye): 5.416
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1062.7333
Zero-point vibrational energy (Hartree): 0.092203
Internal energy at 0 K (Hartree): -486.166153
Internal energy at 298.15 K (Hartree): -486.158782
Enthalpy at 298.15 K (Hartree): -486.157838
Free energy at 298.15 K (Hartree): -486.197998
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1355.509173787
Atomization energy at 298.15 K (kcal/mol): -1362.436873147
Atomization enthalpy at 298.15 K (kcal/mol): -1369.547805135
Atomization free energy at 298.15 K (kcal/mol): -1264.861733683