Molecule SMILES: CC(=O)c1ccc(o1)N
Rotational constants A, B, C (GHz): 3.77263, 1.13582, 0.87841
Dipole moment mu (Debye): 5.2861
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1265.0219
Zero-point vibrational energy (Hartree): 0.123768
Internal energy at 0 K (Hartree): -437.943863
Internal energy at 298.15 K (Hartree): -437.935176
Enthalpy at 298.15 K (Hartree): -437.934232
Free energy at 298.15 K (Hartree): -437.977498
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1661.8327122091
Atomization energy at 298.15 K (kcal/mol): -1670.6021504841
Atomization enthalpy at 298.15 K (kcal/mol): -1679.492070487
Atomization free energy at 298.15 K (kcal/mol): -1553.1763913141