Molecule SMILES: Cc1c[nH]cc1C(=O)C
Rotational constants A, B, C (GHz): 2.56101, 1.50261, 0.95815
Dipole moment mu (Debye): 4.8906
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1208.35
Zero-point vibrational energy (Hartree): 0.147595
Internal energy at 0 K (Hartree): -402.020853
Internal energy at 298.15 K (Hartree): -402.011842
Enthalpy at 298.15 K (Hartree): -402.010898
Free energy at 298.15 K (Hartree): -402.054736
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1846.477862968
Atomization energy at 298.15 K (kcal/mol): -1856.821721324
Atomization enthalpy at 298.15 K (kcal/mol): -1866.897633337
Atomization free energy at 298.15 K (kcal/mol): -1724.862226205