Molecule SMILES: CCC1(O)CC(O)C=C1
Rotational constants A, B, C (GHz): 3.38114, 0.9883, 0.97167
Dipole moment mu (Debye): 2.5643
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1345.682
Zero-point vibrational energy (Hartree): 0.181222
Internal energy at 0 K (Hartree): -424.235547
Internal energy at 298.15 K (Hartree): -424.225857
Enthalpy at 298.15 K (Hartree): -424.224913
Free energy at 298.15 K (Hartree): -424.269984
Heat capacity at 298.15 K (cal/mol K): 36.903
Atomization energy at 0 K (kcal/mol): -1992.7859788811
Atomization energy at 298.15 K (kcal/mol): -2005.3694168581
Atomization enthalpy at 298.15 K (kcal/mol): -2017.224316886
Atomization free energy at 298.15 K (kcal/mol): -1851.5136226931