Molecule SMILES: Cc1cc(co1)C(=O)C
Rotational constants A, B, C (GHz): 4.29203, 1.00533, 0.82287
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1374.998
Zero-point vibrational energy (Hartree): 0.13465
Internal energy at 0 K (Hartree): -421.890409
Internal energy at 298.15 K (Hartree): -421.881467
Enthalpy at 298.15 K (Hartree): -421.880523
Free energy at 298.15 K (Hartree): -421.924637
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1776.894017467
Atomization energy at 298.15 K (kcal/mol): -1786.3926212001
Atomization enthalpy at 298.15 K (kcal/mol): -1795.875537208
Atomization free energy at 298.15 K (kcal/mol): -1662.232435442