Molecule SMILES: CC1CC2=CCOC2O1
Rotational constants A, B, C (GHz): 3.09117, 1.43348, 1.2764
Dipole moment mu (Debye): 2.9025
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1070.8443
Zero-point vibrational energy (Hartree): 0.160462
Internal energy at 0 K (Hartree): -423.034298
Internal energy at 298.15 K (Hartree): -423.026415
Enthalpy at 298.15 K (Hartree): -423.025471
Free energy at 298.15 K (Hartree): -423.067264
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1866.843040054
Atomization energy at 298.15 K (kcal/mol): -1878.7832813061
Atomization enthalpy at 298.15 K (kcal/mol): -1889.452189324
Atomization free energy at 298.15 K (kcal/mol): -1738.0185798991