Molecule SMILES: CC(=O)c1cccnc1
Rotational constants A, B, C (GHz): 3.75996, 1.23259, 0.93365
Dipole moment mu (Debye): 0.8141
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1199.6282
Zero-point vibrational energy (Hartree): 0.125974
Internal energy at 0 K (Hartree): -400.831617
Internal energy at 298.15 K (Hartree): -400.82393
Enthalpy at 298.15 K (Hartree): -400.822986
Free energy at 298.15 K (Hartree): -400.864221
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1728.073189758
Atomization energy at 298.15 K (kcal/mol): -1737.470764542
Atomization enthalpy at 298.15 K (kcal/mol): -1746.360684545
Atomization free energy at 298.15 K (kcal/mol): -1619.025930756