Molecule SMILES: CCc1c(cco1)O
Rotational constants A, B, C (GHz): 3.12673, 1.84878, 1.24787
Dipole moment mu (Debye): 1.5598
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 971.8737
Zero-point vibrational energy (Hartree): 0.130069
Internal energy at 0 K (Hartree): -383.769957
Internal energy at 298.15 K (Hartree): -383.761844
Enthalpy at 298.15 K (Hartree): -383.7609
Free energy at 298.15 K (Hartree): -383.803011
Heat capacity at 298.15 K (cal/mol K): 29.177
Atomization energy at 0 K (kcal/mol): -1605.157354347
Atomization energy at 298.15 K (kcal/mol): -1614.286982788
Atomization enthalpy at 298.15 K (kcal/mol): -1623.1775303
Atomization free energy at 298.15 K (kcal/mol): -1498.8861951611