Molecule SMILES: COCC(C)C1COC1
Rotational constants A, B, C (GHz): 3.44763, 0.78489, 0.67443
Dipole moment mu (Debye): 2.1433
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1713.9492
Zero-point vibrational energy (Hartree): 0.204074
Internal energy at 0 K (Hartree): -425.393864
Internal energy at 298.15 K (Hartree): -425.383354
Enthalpy at 298.15 K (Hartree): -425.38241
Free energy at 298.15 K (Hartree): -425.430439
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -2091.7887013201
Atomization energy at 298.15 K (kcal/mol): -2105.634687405
Atomization enthalpy at 298.15 K (kcal/mol): -2118.675579443
Atomization free energy at 298.15 K (kcal/mol): -1938.4869976021