Molecule SMILES: COC(C)C(CO)OC
Rotational constants A, B, C (GHz): 2.30198, 1.04436, 0.76414
Dipole moment mu (Debye): 1.5296
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1556.3432
Zero-point vibrational energy (Hartree): 0.201708
Internal energy at 0 K (Hartree): -462.535351
Internal energy at 298.15 K (Hartree): -462.523507
Enthalpy at 298.15 K (Hartree): -462.522562
Free energy at 298.15 K (Hartree): -462.573272
Heat capacity at 298.15 K (cal/mol K): 40.944
Atomization energy at 0 K (kcal/mol): -2043.8972144401
Atomization energy at 298.15 K (kcal/mol): -2056.9054760101
Atomization enthalpy at 298.15 K (kcal/mol): -2069.9457405391
Atomization free energy at 298.15 K (kcal/mol): -1891.1841141641