Molecule SMILES: Cc1ccc([nH]1)C(=O)C
Rotational constants A, B, C (GHz): 3.92198, 1.0657, 0.84681
Dipole moment mu (Debye): 2.3398
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1358.8765
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -402.030808
Internal energy at 298.15 K (Hartree): -402.02164
Enthalpy at 298.15 K (Hartree): -402.020696
Free energy at 298.15 K (Hartree): -402.065509
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1852.724715063
Atomization energy at 298.15 K (kcal/mol): -1862.970054506
Atomization enthalpy at 298.15 K (kcal/mol): -1873.045966519
Atomization free energy at 298.15 K (kcal/mol): -1731.622380662