Molecule SMILES: c1c[nH]nc1NC(=O)N
Rotational constants A, B, C (GHz): 5.11023, 0.99834, 0.83611
Dipole moment mu (Debye): 2.4781
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1289.6165
Zero-point vibrational energy (Hartree): 0.115556
Internal energy at 0 K (Hartree): -450.188615
Internal energy at 298.15 K (Hartree): -450.180586
Enthalpy at 298.15 K (Hartree): -450.179642
Free energy at 298.15 K (Hartree): -450.221714
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1505.937513794
Atomization energy at 298.15 K (kcal/mol): -1514.230045229
Atomization enthalpy at 298.15 K (kcal/mol): -1522.526969227
Atomization free energy at 298.15 K (kcal/mol): -1402.962031876