Molecule SMILES: COC(C)C1(C)COC1
Rotational constants A, B, C (GHz): 2.29802, 1.29669, 1.02464
Dipole moment mu (Debye): 2.982
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1302.2756
Zero-point vibrational energy (Hartree): 0.203396
Internal energy at 0 K (Hartree): -425.397714
Internal energy at 298.15 K (Hartree): -425.387227
Enthalpy at 298.15 K (Hartree): -425.386283
Free energy at 298.15 K (Hartree): -425.433494
Heat capacity at 298.15 K (cal/mol K): 38.021
Atomization energy at 0 K (kcal/mol): -2094.2046109701
Atomization energy at 298.15 K (kcal/mol): -2108.065029762
Atomization enthalpy at 298.15 K (kcal/mol): -2121.1059218
Atomization free energy at 298.15 K (kcal/mol): -1940.4040375971