Molecule SMILES: CC1(CO)COC1(C)C
Rotational constants A, B, C (GHz): 2.39559, 1.25697, 1.19661
Dipole moment mu (Debye): 2.0122
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1225.2016
Zero-point vibrational energy (Hartree): 0.202877
Internal energy at 0 K (Hartree): -425.413148
Internal energy at 298.15 K (Hartree): -425.40258
Enthalpy at 298.15 K (Hartree): -425.401636
Free energy at 298.15 K (Hartree): -425.447862
Heat capacity at 298.15 K (cal/mol K): 39.849
Atomization energy at 0 K (kcal/mol): -2103.889584876
Atomization energy at 298.15 K (kcal/mol): -2117.699175439
Atomization enthalpy at 298.15 K (kcal/mol): -2130.740067477
Atomization free energy at 298.15 K (kcal/mol): -1949.420086909