Molecule SMILES: CCc1c(cco1)OC
Rotational constants A, B, C (GHz): 2.38694, 1.33058, 0.90729
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1322.6634
Zero-point vibrational energy (Hartree): 0.158526
Internal energy at 0 K (Hartree): -423.047739
Internal energy at 298.15 K (Hartree): -423.03842
Enthalpy at 298.15 K (Hartree): -423.037476
Free energy at 298.15 K (Hartree): -423.082853
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1875.277388523
Atomization energy at 298.15 K (kcal/mol): -1886.316526851
Atomization enthalpy at 298.15 K (kcal/mol): -1896.9854348691
Atomization free energy at 298.15 K (kcal/mol): -1747.8008177