Molecule SMILES: CCc1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.49941, 1.31768, 0.91206
Dipole moment mu (Debye): 3.8425
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1249.1789
Zero-point vibrational energy (Hartree): 0.123208
Internal energy at 0 K (Hartree): -475.083124
Internal energy at 298.15 K (Hartree): -475.073955
Enthalpy at 298.15 K (Hartree): -475.073011
Free energy at 298.15 K (Hartree): -475.117531
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1612.5443902951
Atomization energy at 298.15 K (kcal/mol): -1621.0107417231
Atomization enthalpy at 298.15 K (kcal/mol): -1629.9006617261
Atomization free energy at 298.15 K (kcal/mol): -1504.116482676