Molecule SMILES: Cc1cc(c[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 4.26746, 1.00869, 0.82467
Dipole moment mu (Debye): 5.2621
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1359.8986
Zero-point vibrational energy (Hartree): 0.137259
Internal energy at 0 K (Hartree): -418.090525
Internal energy at 298.15 K (Hartree): -418.081741
Enthalpy at 298.15 K (Hartree): -418.080797
Free energy at 298.15 K (Hartree): -418.124295
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1741.5934986721
Atomization energy at 298.15 K (kcal/mol): -1751.1906213181
Atomization enthalpy at 298.15 K (kcal/mol): -1760.6735373261
Atomization free energy at 298.15 K (kcal/mol): -1626.2843273591