Molecule SMILES: COCC(C)C(C)OC
Rotational constants A, B, C (GHz): 3.46666, 0.74471, 0.64389
Dipole moment mu (Debye): 1.9448
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1836.3779
Zero-point vibrational energy (Hartree): 0.22513
Internal energy at 0 K (Hartree): -426.611227
Internal energy at 298.15 K (Hartree): -426.599201
Enthalpy at 298.15 K (Hartree): -426.598257
Free energy at 298.15 K (Hartree): -426.64923
Heat capacity at 298.15 K (cal/mol K): 41.988
Atomization energy at 0 K (kcal/mol): -2227.8433201731
Atomization energy at 298.15 K (kcal/mol): -2242.5151081021
Atomization enthalpy at 298.15 K (kcal/mol): -2256.74199215
Atomization free energy at 298.15 K (kcal/mol): -2062.0667375351