Molecule SMILES: CC(=O)n1cncc1N
Rotational constants A, B, C (GHz): 2.71945, 1.64406, 1.03346
Dipole moment mu (Debye): 1.8607
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 1098.5974
Zero-point vibrational energy (Hartree): 0.125261
Internal energy at 0 K (Hartree): -434.129663
Internal energy at 298.15 K (Hartree): -434.121386
Enthalpy at 298.15 K (Hartree): -434.120442
Free energy at 298.15 K (Hartree): -434.162554
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1617.54877457
Atomization energy at 298.15 K (kcal/mol): -1626.574864026
Atomization enthalpy at 298.15 K (kcal/mol): -1635.464784029
Atomization free energy at 298.15 K (kcal/mol): -1508.065396813