Molecule SMILES: Cc1cccn1C=O
Rotational constants A, B, C (GHz): 3.2898, 2.04961, 1.27286
Dipole moment mu (Debye): 2.7373
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 911.5122
Zero-point vibrational energy (Hartree): 0.119929
Internal energy at 0 K (Hartree): -362.726041
Internal energy at 298.15 K (Hartree): -362.718893
Enthalpy at 298.15 K (Hartree): -362.717949
Free energy at 298.15 K (Hartree): -362.757332
Heat capacity at 298.15 K (cal/mol K): 26.544
Atomization energy at 0 K (kcal/mol): -1565.6713505221
Atomization energy at 298.15 K (kcal/mol): -1574.517972404
Atomization enthalpy at 298.15 K (kcal/mol): -1582.815523911
Atomization free energy at 298.15 K (kcal/mol): -1464.9272906081