Molecule SMILES: CCc1cccn1C=O
Rotational constants A, B, C (GHz): 2.04915, 1.64553, 0.97729
Dipole moment mu (Debye): 2.7792
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1211.6198
Zero-point vibrational energy (Hartree): 0.148576
Internal energy at 0 K (Hartree): -402.01306
Internal energy at 298.15 K (Hartree): -402.004628
Enthalpy at 298.15 K (Hartree): -402.003684
Free energy at 298.15 K (Hartree): -402.046281
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1841.5876853311
Atomization energy at 298.15 K (kcal/mol): -1852.2948713981
Atomization enthalpy at 298.15 K (kcal/mol): -1862.370783411
Atomization free energy at 298.15 K (kcal/mol): -1719.5566376101