Molecule SMILES: CC(O)C1COCOC1
Rotational constants A, B, C (GHz): 3.13965, 1.0863, 0.85396
Dipole moment mu (Debye): 1.623
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1363.6726
Zero-point vibrational energy (Hartree): 0.183035
Internal energy at 0 K (Hartree): -461.361228
Internal energy at 298.15 K (Hartree): -461.352163
Enthalpy at 298.15 K (Hartree): -461.351219
Free energy at 298.15 K (Hartree): -461.39503
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1934.9760847471
Atomization energy at 298.15 K (kcal/mol): -1947.95108834
Atomization enthalpy at 298.15 K (kcal/mol): -1959.805988368
Atomization free energy at 298.15 K (kcal/mol): -1793.0492366721