Molecule SMILES: c1cnc([nH]1)CC(=O)N
Rotational constants A, B, C (GHz): 4.56192, 1.02904, 0.87239
Dipole moment mu (Debye): 3.2348
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1276.444
Zero-point vibrational energy (Hartree): 0.126545
Internal energy at 0 K (Hartree): -434.148358
Internal energy at 298.15 K (Hartree): -434.140145
Enthalpy at 298.15 K (Hartree): -434.139201
Free energy at 298.15 K (Hartree): -434.182021
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1629.280055325
Atomization energy at 298.15 K (kcal/mol): -1638.346305357
Atomization enthalpy at 298.15 K (kcal/mol): -1647.23622536
Atomization free energy at 298.15 K (kcal/mol): -1520.2811145161