Molecule SMILES: Cc1c(cc[nH]1)C(=O)C
Rotational constants A, B, C (GHz): 2.60665, 1.48609, 0.95776
Dipole moment mu (Debye): 3.9302
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1209.3365
Zero-point vibrational energy (Hartree): 0.147558
Internal energy at 0 K (Hartree): -402.024114
Internal energy at 298.15 K (Hartree): -402.015043
Enthalpy at 298.15 K (Hartree): -402.014098
Free energy at 298.15 K (Hartree): -402.058528
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -1848.5241698171
Atomization energy at 298.15 K (kcal/mol): -1858.830377633
Atomization enthalpy at 298.15 K (kcal/mol): -1868.905662137
Atomization free energy at 298.15 K (kcal/mol): -1727.2417403331