Molecule SMILES: COCC1(C)COC1C
Rotational constants A, B, C (GHz): 2.46109, 1.0438, 0.98223
Dipole moment mu (Debye): 1.9569
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1403.5295
Zero-point vibrational energy (Hartree): 0.203257
Internal energy at 0 K (Hartree): -425.402956
Internal energy at 298.15 K (Hartree): -425.392367
Enthalpy at 298.15 K (Hartree): -425.391423
Free energy at 298.15 K (Hartree): -425.438676
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -2097.4940131481
Atomization energy at 298.15 K (kcal/mol): -2111.290426022
Atomization enthalpy at 298.15 K (kcal/mol): -2124.33131806
Atomization free energy at 298.15 K (kcal/mol): -1943.6557892351