Molecule SMILES: CC1C2OC1(C)C2(C)O
Rotational constants A, B, C (GHz): 2.45209, 1.44108, 1.3284
Dipole moment mu (Debye): 1.8838
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1123.5721
Zero-point vibrational energy (Hartree): 0.179714
Internal energy at 0 K (Hartree): -424.177079
Internal energy at 298.15 K (Hartree): -424.167621
Enthalpy at 298.15 K (Hartree): -424.166677
Free energy at 298.15 K (Hartree): -424.210376
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -1956.0967826691
Atomization energy at 298.15 K (kcal/mol): -1968.825802734
Atomization enthalpy at 298.15 K (kcal/mol): -1980.680702762
Atomization free energy at 298.15 K (kcal/mol): -1814.109066221