Molecule SMILES: CC(=O)Nc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.8845, 0.97364, 0.81602
Dipole moment mu (Debye): 5.0724
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1371.3927
Zero-point vibrational energy (Hartree): 0.136345
Internal energy at 0 K (Hartree): -418.075091
Internal energy at 298.15 K (Hartree): -418.066021
Enthalpy at 298.15 K (Hartree): -418.065077
Free energy at 298.15 K (Hartree): -418.111326
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1731.908524766
Atomization energy at 298.15 K (kcal/mol): -1741.326179838
Atomization enthalpy at 298.15 K (kcal/mol): -1750.809095846
Atomization free energy at 298.15 K (kcal/mol): -1618.146163138