Molecule SMILES: Cc1cccn1C(=O)C
Rotational constants A, B, C (GHz): 2.59979, 1.62956, 1.01424
Dipole moment mu (Debye): 2.0236
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1155.7632
Zero-point vibrational energy (Hartree): 0.147697
Internal energy at 0 K (Hartree): -402.023368
Internal energy at 298.15 K (Hartree): -402.014768
Enthalpy at 298.15 K (Hartree): -402.013823
Free energy at 298.15 K (Hartree): -402.056643
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1848.056048103
Atomization energy at 298.15 K (kcal/mol): -1858.657812658
Atomization enthalpy at 298.15 K (kcal/mol): -1868.733097162
Atomization free energy at 298.15 K (kcal/mol): -1726.058885868