Molecule SMILES: CCCc1c(cco1)O
Rotational constants A, B, C (GHz): 3.05232, 1.00603, 0.79762
Dipole moment mu (Debye): 1.5409
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1463.0123
Zero-point vibrational energy (Hartree): 0.158461
Internal energy at 0 K (Hartree): -423.058744
Internal energy at 298.15 K (Hartree): -423.049293
Enthalpy at 298.15 K (Hartree): -423.048348
Free energy at 298.15 K (Hartree): -423.093934
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1882.1831250681
Atomization energy at 298.15 K (kcal/mol): -1893.139432208
Atomization enthalpy at 298.15 K (kcal/mol): -1903.807712717
Atomization free energy at 298.15 K (kcal/mol): -1754.754244929