Molecule SMILES: Cc1c(cco1)OC=O
Rotational constants A, B, C (GHz): 3.2746, 1.12511, 0.86819
Dipole moment mu (Debye): 3.2233
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1263.6414
Zero-point vibrational energy (Hartree): 0.111306
Internal energy at 0 K (Hartree): -457.811708
Internal energy at 298.15 K (Hartree): -457.80328
Enthalpy at 298.15 K (Hartree): -457.802336
Free energy at 298.15 K (Hartree): -457.846009
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1591.1751988091
Atomization energy at 298.15 K (kcal/mol): -1599.218609171
Atomization enthalpy at 298.15 K (kcal/mol): -1607.515533169
Atomization free energy at 298.15 K (kcal/mol): -1489.6743630411