Molecule SMILES: c1cnc([nH]1)NC(=O)N
Rotational constants A, B, C (GHz): 5.12857, 1.0504, 0.87239
Dipole moment mu (Debye): 2.8358
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1247.6982
Zero-point vibrational energy (Hartree): 0.11564
Internal energy at 0 K (Hartree): -450.213177
Internal energy at 298.15 K (Hartree): -450.205287
Enthalpy at 298.15 K (Hartree): -450.204343
Free energy at 298.15 K (Hartree): -450.245897
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1521.350389852
Atomization energy at 298.15 K (kcal/mol): -1529.730145038
Atomization enthalpy at 298.15 K (kcal/mol): -1538.027069036
Atomization free energy at 298.15 K (kcal/mol): -1418.137082023