Molecule SMILES: Cn1cc(c(n1)N)C=O
Rotational constants A, B, C (GHz): 2.53373, 1.36675, 0.89371
Dipole moment mu (Debye): 3.3424
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1246.2692
Zero-point vibrational energy (Hartree): 0.125277
Internal energy at 0 K (Hartree): -434.104553
Internal energy at 298.15 K (Hartree): -434.095874
Enthalpy at 298.15 K (Hartree): -434.09493
Free energy at 298.15 K (Hartree): -434.13811
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1601.7920235801
Atomization energy at 298.15 K (kcal/mol): -1610.565854418
Atomization enthalpy at 298.15 K (kcal/mol): -1619.455774421
Atomization free energy at 298.15 K (kcal/mol): -1492.726566817