Molecule SMILES: CCC1=CCC(O)CC1
Rotational constants A, B, C (GHz): 3.73859, 0.89517, 0.79061
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1536.2903
Zero-point vibrational energy (Hartree): 0.206477
Internal energy at 0 K (Hartree): -388.318185
Internal energy at 298.15 K (Hartree): -388.308629
Enthalpy at 298.15 K (Hartree): -388.307685
Free energy at 298.15 K (Hartree): -388.35254
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2180.9753004721
Atomization energy at 298.15 K (kcal/mol): -2195.4205576521
Atomization enthalpy at 298.15 K (kcal/mol): -2208.46144969
Atomization free energy at 298.15 K (kcal/mol): -2026.536550446