Molecule SMILES: CC(C)(COC)O
Rotational constants A, B, C (GHz): 4.31774, 1.54329, 1.53705
Dipole moment mu (Debye): 0.3832
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 932.5617
Zero-point vibrational energy (Hartree): 0.168052
Internal energy at 0 K (Hartree): -348.050463
Internal energy at 298.15 K (Hartree): -348.041129
Enthalpy at 298.15 K (Hartree): -348.040185
Free energy at 298.15 K (Hartree): -348.083789
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1684.340205021
Atomization energy at 298.15 K (kcal/mol): -1695.368675696
Atomization enthalpy at 298.15 K (kcal/mol): -1706.038838732
Atomization free energy at 298.15 K (kcal/mol): -1560.624923144