Molecule SMILES: C1C2OCC3CC=CC123
Rotational constants A, B, C (GHz): 2.93148, 1.78437, 1.30185
Dipole moment mu (Debye): 1.4565
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 997.2902
Zero-point vibrational energy (Hartree): 0.162001
Internal energy at 0 K (Hartree): -385.887987
Internal energy at 298.15 K (Hartree): -385.881035
Enthalpy at 298.15 K (Hartree): -385.88009
Free energy at 298.15 K (Hartree): -385.919141
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1911.7074235181
Atomization energy at 298.15 K (kcal/mol): -1924.232503158
Atomization enthalpy at 298.15 K (kcal/mol): -1934.900783667
Atomization free energy at 298.15 K (kcal/mol): -1782.001940727