Molecule SMILES: C(=O)n1c(nc(n1)O)N
Rotational constants A, B, C (GHz): 2.64906, 1.48914, 0.95439
Dipole moment mu (Debye): 6.06
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1118.1209
Zero-point vibrational energy (Hartree): 0.090581
Internal energy at 0 K (Hartree): -486.106926
Internal energy at 298.15 K (Hartree): -486.09917
Enthalpy at 298.15 K (Hartree): -486.098226
Free energy at 298.15 K (Hartree): -486.139263
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1318.343698244
Atomization energy at 298.15 K (kcal/mol): -1325.029806639
Atomization enthalpy at 298.15 K (kcal/mol): -1332.140738627
Atomization free energy at 298.15 K (kcal/mol): -1228.004992568