Molecule SMILES: CC1CC(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.78085, 1.29849, 0.93038
Dipole moment mu (Debye): 3.4566
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1247.4026
Zero-point vibrational energy (Hartree): 0.159061
Internal energy at 0 K (Hartree): -423.063926
Internal energy at 298.15 K (Hartree): -423.055081
Enthalpy at 298.15 K (Hartree): -423.054137
Free energy at 298.15 K (Hartree): -423.097396
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1885.4348767061
Atomization energy at 298.15 K (kcal/mol): -1896.7714543
Atomization enthalpy at 298.15 K (kcal/mol): -1907.4403623181
Atomization free energy at 298.15 K (kcal/mol): -1756.926681087