Molecule SMILES: COC(CO)CC(C)C
Rotational constants A, B, C (GHz): 2.18475, 0.94852, 0.78025
Dipole moment mu (Debye): 2.0797
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1634.137
Zero-point vibrational energy (Hartree): 0.226201
Internal energy at 0 K (Hartree): -426.62272
Internal energy at 298.15 K (Hartree): -426.611028
Enthalpy at 298.15 K (Hartree): -426.610084
Free energy at 298.15 K (Hartree): -426.660411
Heat capacity at 298.15 K (cal/mol K): 41.845
Atomization energy at 0 K (kcal/mol): -2235.0552811101
Atomization energy at 298.15 K (kcal/mol): -2249.936657045
Atomization enthalpy at 298.15 K (kcal/mol): -2264.163541093
Atomization free energy at 298.15 K (kcal/mol): -2069.082915664