Molecule SMILES: Cc1cc([nH]n1)C(=O)C
Rotational constants A, B, C (GHz): 4.3156, 1.02121, 0.83438
Dipole moment mu (Debye): 2.0408
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1358.9944
Zero-point vibrational energy (Hartree): 0.135706
Internal energy at 0 K (Hartree): -418.062312
Internal energy at 298.15 K (Hartree): -418.053292
Enthalpy at 298.15 K (Hartree): -418.052348
Free energy at 298.15 K (Hartree): -418.096738
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1723.8895872551
Atomization energy at 298.15 K (kcal/mol): -1733.3386177771
Atomization enthalpy at 298.15 K (kcal/mol): -1742.821533785
Atomization free energy at 298.15 K (kcal/mol): -1608.992061846