Molecule SMILES: c1cnc(nc1)C(=O)N
Rotational constants A, B, C (GHz): 3.9806, 1.31655, 0.98934
Dipole moment mu (Debye): 4.8421
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1109.214
Zero-point vibrational energy (Hartree): 0.103489
Internal energy at 0 K (Hartree): -432.951697
Internal energy at 298.15 K (Hartree): -432.944266
Enthalpy at 298.15 K (Hartree): -432.943322
Free energy at 298.15 K (Hartree): -432.984148
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1506.21612779
Atomization energy at 298.15 K (kcal/mol): -1513.995984372
Atomization enthalpy at 298.15 K (kcal/mol): -1521.699912365
Atomization free energy at 298.15 K (kcal/mol): -1409.827607845