Molecule SMILES: C(=O)n1c(nc(n1)N)O
Rotational constants A, B, C (GHz): 2.68839, 1.48487, 0.95722
Dipole moment mu (Debye): 4.471
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1119.2157
Zero-point vibrational energy (Hartree): 0.09071
Internal energy at 0 K (Hartree): -486.1111
Internal energy at 298.15 K (Hartree): -486.103391
Enthalpy at 298.15 K (Hartree): -486.102447
Free energy at 298.15 K (Hartree): -486.143353
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1320.96292081
Atomization energy at 298.15 K (kcal/mol): -1327.678522128
Atomization enthalpy at 298.15 K (kcal/mol): -1334.789454116
Atomization free energy at 298.15 K (kcal/mol): -1230.571504378