Molecule SMILES: CC1(CO)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.60255, 1.59209, 1.29298
Dipole moment mu (Debye): 1.4052
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1071.2199
Zero-point vibrational energy (Hartree): 0.183131
Internal energy at 0 K (Hartree): -387.045615
Internal energy at 298.15 K (Hartree): -387.037195
Enthalpy at 298.15 K (Hartree): -387.036251
Free energy at 298.15 K (Hartree): -387.078222
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -2010.277792256
Atomization energy at 298.15 K (kcal/mol): -2023.658794172
Atomization enthalpy at 298.15 K (kcal/mol): -2035.5136942
Atomization free energy at 298.15 K (kcal/mol): -1868.11311827