Molecule SMILES: CC(O)C1CC=C(C)C1
Rotational constants A, B, C (GHz): 3.3866, 0.9507, 0.77415
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1537.7675
Zero-point vibrational energy (Hartree): 0.204818
Internal energy at 0 K (Hartree): -388.316231
Internal energy at 298.15 K (Hartree): -388.306208
Enthalpy at 298.15 K (Hartree): -388.305264
Free energy at 298.15 K (Hartree): -388.35112
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2179.7491478861
Atomization energy at 298.15 K (kcal/mol): -2193.9013583631
Atomization enthalpy at 298.15 K (kcal/mol): -2206.942250401
Atomization free energy at 298.15 K (kcal/mol): -2025.645487666