Molecule SMILES: c1cc(ccc1C=O)N
Rotational constants A, B, C (GHz): 5.07566, 0.9966, 0.83348
Dipole moment mu (Debye): 5.4128
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1307.9557
Zero-point vibrational energy (Hartree): 0.126298
Internal energy at 0 K (Hartree): -400.836268
Internal energy at 298.15 K (Hartree): -400.828555
Enthalpy at 298.15 K (Hartree): -400.827611
Free energy at 298.15 K (Hartree): -400.868325
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1730.9917341171
Atomization energy at 298.15 K (kcal/mol): -1740.3729936671
Atomization enthalpy at 298.15 K (kcal/mol): -1749.26291367
Atomization free energy at 298.15 K (kcal/mol): -1621.6012276921