Molecule SMILES: CC1OC2C=CCC12C
Rotational constants A, B, C (GHz): 2.05749, 1.75551, 1.54265
Dipole moment mu (Debye): 1.8387
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1046.0937
Zero-point vibrational energy (Hartree): 0.182826
Internal energy at 0 K (Hartree): -387.095165
Internal energy at 298.15 K (Hartree): -387.08675
Enthalpy at 298.15 K (Hartree): -387.085805
Free energy at 298.15 K (Hartree): -387.127722
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -2041.3708632061
Atomization energy at 298.15 K (kcal/mol): -2054.755002667
Atomization enthalpy at 298.15 K (kcal/mol): -2066.609275186
Atomization free energy at 298.15 K (kcal/mol): -1899.17481377