Molecule SMILES: Cc1cc[nH]c1C(=O)C
Rotational constants A, B, C (GHz): 2.54971, 1.54427, 0.97332
Dipole moment mu (Debye): 3.9787
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1195.0199
Zero-point vibrational energy (Hartree): 0.147308
Internal energy at 0 K (Hartree): -402.02228
Internal energy at 298.15 K (Hartree): -402.013149
Enthalpy at 298.15 K (Hartree): -402.012205
Free energy at 298.15 K (Hartree): -402.056536
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1847.3733183111
Atomization energy at 298.15 K (kcal/mol): -1857.641875587
Atomization enthalpy at 298.15 K (kcal/mol): -1867.7177876
Atomization free energy at 298.15 K (kcal/mol): -1725.991742405