Molecule SMILES: Cc1c(=O)cc([nH]n1)N
Rotational constants A, B, C (GHz): 3.21537, 1.37199, 0.9686
Dipole moment mu (Debye): 5.9187
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1167.1628
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -434.107592
Internal energy at 298.15 K (Hartree): -434.099193
Enthalpy at 298.15 K (Hartree): -434.098249
Free energy at 298.15 K (Hartree): -434.140315
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1603.699023431
Atomization energy at 298.15 K (kcal/mol): -1612.648556789
Atomization enthalpy at 298.15 K (kcal/mol): -1621.538476792
Atomization free energy at 298.15 K (kcal/mol): -1494.110224162