Molecule SMILES: CC1=CC2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.06395, 1.71016, 1.54979
Dipole moment mu (Debye): 2.0202
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1025.0129
Zero-point vibrational energy (Hartree): 0.15784
Internal energy at 0 K (Hartree): -422.994733
Internal energy at 298.15 K (Hartree): -422.986172
Enthalpy at 298.15 K (Hartree): -422.985228
Free energy at 298.15 K (Hartree): -423.027306
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1842.0156464691
Atomization energy at 298.15 K (kcal/mol): -1853.530436619
Atomization enthalpy at 298.15 K (kcal/mol): -1864.199344637
Atomization free energy at 298.15 K (kcal/mol): -1712.944575277