Molecule SMILES: Cc1c(cco1)C(=O)C
Rotational constants A, B, C (GHz): 2.67183, 1.47571, 0.962
Dipole moment mu (Debye): 2.4897
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1189.9231
Zero-point vibrational energy (Hartree): 0.134782
Internal energy at 0 K (Hartree): -421.891281
Internal energy at 298.15 K (Hartree): -421.882453
Enthalpy at 298.15 K (Hartree): -421.881509
Free energy at 298.15 K (Hartree): -421.925319
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1777.4412053151
Atomization energy at 298.15 K (kcal/mol): -1787.0113450741
Atomization enthalpy at 298.15 K (kcal/mol): -1796.494261082
Atomization free energy at 298.15 K (kcal/mol): -1662.66039658