Molecule SMILES: CCOC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.08066, 1.04144, 0.99106
Dipole moment mu (Debye): 0.9298
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1310.6791
Zero-point vibrational energy (Hartree): 0.182626
Internal energy at 0 K (Hartree): -387.052689
Internal energy at 298.15 K (Hartree): -387.044289
Enthalpy at 298.15 K (Hartree): -387.043345
Free energy at 298.15 K (Hartree): -387.08599
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -2014.716790922
Atomization energy at 298.15 K (kcal/mol): -2028.110343018
Atomization enthalpy at 298.15 K (kcal/mol): -2039.965243046
Atomization free energy at 298.15 K (kcal/mol): -1872.987608182