Molecule SMILES: CC1=CCC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.40962, 1.35574, 1.04288
Dipole moment mu (Debye): 2.3795
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1233.7892
Zero-point vibrational energy (Hartree): 0.182942
Internal energy at 0 K (Hartree): -424.249413
Internal energy at 298.15 K (Hartree): -424.240309
Enthalpy at 298.15 K (Hartree): -424.239364
Free energy at 298.15 K (Hartree): -424.282787
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -2001.4870186751
Atomization energy at 298.15 K (kcal/mol): -2014.4381769261
Atomization enthalpy at 298.15 K (kcal/mol): -2026.2924494451
Atomization free energy at 298.15 K (kcal/mol): -1859.54762042