Molecule SMILES: CC1(O)C(O)C=CC1O
Rotational constants A, B, C (GHz): 2.2084, 1.6047, 1.22125
Dipole moment mu (Debye): 2.4979
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1084.231
Zero-point vibrational energy (Hartree): 0.157571
Internal energy at 0 K (Hartree): -460.162285
Internal energy at 298.15 K (Hartree): -460.153047
Enthalpy at 298.15 K (Hartree): -460.152103
Free energy at 298.15 K (Hartree): -460.195657
Heat capacity at 298.15 K (cal/mol K): 36.092
Atomization energy at 0 K (kcal/mol): -1810.4801816741
Atomization energy at 298.15 K (kcal/mol): -1821.569520722
Atomization enthalpy at 298.15 K (kcal/mol): -1832.23842874
Atomization free energy at 298.15 K (kcal/mol): -1681.654466501