Molecule SMILES: CC1CC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 3.05372, 1.67142, 1.4735
Dipole moment mu (Debye): 2.1389
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 971.2251
Zero-point vibrational energy (Hartree): 0.15911
Internal energy at 0 K (Hartree): -385.7521
Internal energy at 298.15 K (Hartree): -385.744769
Enthalpy at 298.15 K (Hartree): -385.743825
Free energy at 298.15 K (Hartree): -385.783244
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1826.437108035
Atomization energy at 298.15 K (kcal/mol): -1838.7243617641
Atomization enthalpy at 298.15 K (kcal/mol): -1849.393269782
Atomization free energy at 298.15 K (kcal/mol): -1696.7253501541