Molecule SMILES: COCC1COC(C)C1
Rotational constants A, B, C (GHz): 3.75777, 0.80216, 0.77291
Dipole moment mu (Debye): 1.5901
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1623.0748
Zero-point vibrational energy (Hartree): 0.205513
Internal energy at 0 K (Hartree): -425.428792
Internal energy at 298.15 K (Hartree): -425.418866
Enthalpy at 298.15 K (Hartree): -425.417921
Free energy at 298.15 K (Hartree): -425.46457
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -2113.706335672
Atomization energy at 298.15 K (kcal/mol): -2127.9187870131
Atomization enthalpy at 298.15 K (kcal/mol): -2140.959051542
Atomization free energy at 298.15 K (kcal/mol): -1959.9045072811