Molecule SMILES: COCC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.96577, 0.96466, 0.83899
Dipole moment mu (Debye): 1.7085
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1492.2576
Zero-point vibrational energy (Hartree): 0.201938
Internal energy at 0 K (Hartree): -425.40382
Internal energy at 298.15 K (Hartree): -425.392716
Enthalpy at 298.15 K (Hartree): -425.391772
Free energy at 298.15 K (Hartree): -425.439733
Heat capacity at 298.15 K (cal/mol K): 40.622
Atomization energy at 0 K (kcal/mol): -2098.0361809241
Atomization energy at 298.15 K (kcal/mol): -2111.509426663
Atomization enthalpy at 298.15 K (kcal/mol): -2124.550318701
Atomization free energy at 298.15 K (kcal/mol): -1944.319066248