Molecule SMILES: Cc1c(cco1)CC=O
Rotational constants A, B, C (GHz): 3.01965, 1.21025, 0.93687
Dipole moment mu (Debye): 2.2517
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1228.0687
Zero-point vibrational energy (Hartree): 0.134756
Internal energy at 0 K (Hartree): -421.872116
Internal energy at 298.15 K (Hartree): -421.86331
Enthalpy at 298.15 K (Hartree): -421.862365
Free energy at 298.15 K (Hartree): -421.9067
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1765.4149953301
Atomization energy at 298.15 K (kcal/mol): -1774.9989402871
Atomization enthalpy at 298.15 K (kcal/mol): -1784.4812287861
Atomization free energy at 298.15 K (kcal/mol): -1650.9768065091