Molecule SMILES: c1c(nc([nH]1)N)C(=O)N
Rotational constants A, B, C (GHz): 4.18223, 1.09738, 0.87069
Dipole moment mu (Debye): 5.2033
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1245.9978
Zero-point vibrational energy (Hartree): 0.114914
Internal energy at 0 K (Hartree): -450.208057
Internal energy at 298.15 K (Hartree): -450.199513
Enthalpy at 298.15 K (Hartree): -450.198569
Free energy at 298.15 K (Hartree): -450.241379
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1518.137543772
Atomization energy at 298.15 K (kcal/mol): -1526.1069080721
Atomization enthalpy at 298.15 K (kcal/mol): -1534.40383207
Atomization free energy at 298.15 K (kcal/mol): -1415.301996361