Molecule SMILES: c1c([nH]cn1)NC(=O)N
Rotational constants A, B, C (GHz): 5.20955, 1.02018, 0.85374
Dipole moment mu (Debye): 4.8446
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1264.5701
Zero-point vibrational energy (Hartree): 0.115534
Internal energy at 0 K (Hartree): -450.204418
Internal energy at 298.15 K (Hartree): -450.196461
Enthalpy at 298.15 K (Hartree): -450.195516
Free energy at 298.15 K (Hartree): -450.23733
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -1515.854038521
Atomization energy at 298.15 K (kcal/mol): -1524.191750604
Atomization enthalpy at 298.15 K (kcal/mol): -1532.488047093
Atomization free energy at 298.15 K (kcal/mol): -1412.76121242