Molecule SMILES: CC(=O)Nc1cnc[nH]1
Rotational constants A, B, C (GHz): 5.02179, 0.97944, 0.82405
Dipole moment mu (Debye): 6.8032
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1339.2838
Zero-point vibrational energy (Hartree): 0.125129
Internal energy at 0 K (Hartree): -434.132851
Internal energy at 298.15 K (Hartree): -434.124101
Enthalpy at 298.15 K (Hartree): -434.123157
Free energy at 298.15 K (Hartree): -434.167913
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1619.5492732621
Atomization energy at 298.15 K (kcal/mol): -1628.278550961
Atomization enthalpy at 298.15 K (kcal/mol): -1637.168470964
Atomization free energy at 298.15 K (kcal/mol): -1511.4282175441