Molecule SMILES: CC1(O)CC(O)C=C1
Rotational constants A, B, C (GHz): 3.78797, 1.46266, 1.38556
Dipole moment mu (Debye): 2.6287
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 977.0166
Zero-point vibrational energy (Hartree): 0.152655
Internal energy at 0 K (Hartree): -384.948111
Internal energy at 298.15 K (Hartree): -384.939774
Enthalpy at 298.15 K (Hartree): -384.938829
Free energy at 298.15 K (Hartree): -384.980613
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1716.607972819
Atomization energy at 298.15 K (kcal/mol): -1727.374144732
Atomization enthalpy at 298.15 K (kcal/mol): -1737.450056745
Atomization free energy at 298.15 K (kcal/mol): -1596.619466893