Molecule SMILES: c1ccc(c(c1)C=O)N
Rotational constants A, B, C (GHz): 2.56375, 1.56552, 0.97285
Dipole moment mu (Debye): 4.0815
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1146.4962
Zero-point vibrational energy (Hartree): 0.126287
Internal energy at 0 K (Hartree): -400.830358
Internal energy at 298.15 K (Hartree): -400.822575
Enthalpy at 298.15 K (Hartree): -400.82163
Free energy at 298.15 K (Hartree): -400.862558
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1727.283155927
Atomization energy at 298.15 K (kcal/mol): -1736.620489847
Atomization enthalpy at 298.15 K (kcal/mol): -1745.509782341
Atomization free energy at 298.15 K (kcal/mol): -1617.982383289