Molecule SMILES: C(=O)Nc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 5.93502, 0.95641, 0.82447
Dipole moment mu (Debye): 5.3523
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1295.385
Zero-point vibrational energy (Hartree): 0.103382
Internal energy at 0 K (Hartree): -466.235176
Internal energy at 298.15 K (Hartree): -466.227077
Enthalpy at 298.15 K (Hartree): -466.226132
Free energy at 298.15 K (Hartree): -466.268374
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1386.550788999
Atomization energy at 298.15 K (kcal/mol): -1393.910214551
Atomization enthalpy at 298.15 K (kcal/mol): -1401.613515035
Atomization free energy at 298.15 K (kcal/mol): -1290.014804439