Molecule SMILES: CC1C2C3CC2OC1C3
Rotational constants A, B, C (GHz): 2.94031, 1.70613, 1.61886
Dipole moment mu (Debye): 1.5765
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 965.7672
Zero-point vibrational energy (Hartree): 0.186277
Internal energy at 0 K (Hartree): -387.098182
Internal energy at 298.15 K (Hartree): -387.091284
Enthalpy at 298.15 K (Hartree): -387.09034
Free energy at 298.15 K (Hartree): -387.128986
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -2043.2640578591
Atomization energy at 298.15 K (kcal/mol): -2057.6001284731
Atomization enthalpy at 298.15 K (kcal/mol): -2069.455028501
Atomization free energy at 298.15 K (kcal/mol): -1899.9679851461