Molecule SMILES: CC1(C)C2COC1C=C2
Rotational constants A, B, C (GHz): 2.37375, 1.99436, 1.57312
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 972.0702
Zero-point vibrational energy (Hartree): 0.183797
Internal energy at 0 K (Hartree): -387.090089
Internal energy at 298.15 K (Hartree): -387.082196
Enthalpy at 298.15 K (Hartree): -387.081251
Free energy at 298.15 K (Hartree): -387.121634
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -2038.185627522
Atomization energy at 298.15 K (kcal/mol): -2051.8973266811
Atomization enthalpy at 298.15 K (kcal/mol): -2063.7515992
Atomization free energy at 298.15 K (kcal/mol): -1895.354538978