Molecule SMILES: CC1OC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.11815, 1.67078, 1.49597
Dipole moment mu (Debye): 1.6721
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 966.1895
Zero-point vibrational energy (Hartree): 0.159633
Internal energy at 0 K (Hartree): -385.758898
Internal energy at 298.15 K (Hartree): -385.751716
Enthalpy at 298.15 K (Hartree): -385.750772
Free energy at 298.15 K (Hartree): -385.789886
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1830.702914217
Atomization energy at 298.15 K (kcal/mol): -1843.083666787
Atomization enthalpy at 298.15 K (kcal/mol): -1853.752574805
Atomization free energy at 298.15 K (kcal/mol): -1700.893264932