Molecule SMILES: c1c(n[nH]n1)C(=O)N
Rotational constants A, B, C (GHz): 5.31921, 1.62187, 1.2429
Dipole moment mu (Debye): 3.6699
Isotropic polarizability alpha (Bohr^3): 56.71
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 877.5158
Zero-point vibrational energy (Hartree): 0.086652
Internal energy at 0 K (Hartree): -410.880319
Internal energy at 298.15 K (Hartree): -410.873457
Enthalpy at 298.15 K (Hartree): -410.872513
Free energy at 298.15 K (Hartree): -410.911783
Heat capacity at 298.15 K (cal/mol K): 24.276
Atomization energy at 0 K (kcal/mol): -1216.669669992
Atomization energy at 298.15 K (kcal/mol): -1223.028218689
Atomization enthalpy at 298.15 K (kcal/mol): -1229.546782181
Atomization free energy at 298.15 K (kcal/mol): -1135.166291036