Molecule SMILES: Cc1cc(c[nH]1)C(=O)C
Rotational constants A, B, C (GHz): 4.15532, 1.0046, 0.81724
Dipole moment mu (Debye): 5.2458
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1397.6206
Zero-point vibrational energy (Hartree): 0.147357
Internal energy at 0 K (Hartree): -402.022895
Internal energy at 298.15 K (Hartree): -402.013738
Enthalpy at 298.15 K (Hartree): -402.012794
Free energy at 298.15 K (Hartree): -402.057198
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1847.7592363461
Atomization energy at 298.15 K (kcal/mol): -1858.011478388
Atomization enthalpy at 298.15 K (kcal/mol): -1868.087390401
Atomization free energy at 298.15 K (kcal/mol): -1726.4071533631