Molecule SMILES: CC(O)C(C)OCCO
Rotational constants A, B, C (GHz): 2.23618, 0.97539, 0.79235
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1556.1629
Zero-point vibrational energy (Hartree): 0.202607
Internal energy at 0 K (Hartree): -462.555729
Internal energy at 298.15 K (Hartree): -462.544373
Enthalpy at 298.15 K (Hartree): -462.543429
Free energy at 298.15 K (Hartree): -462.59337
Heat capacity at 298.15 K (cal/mol K): 40.686
Atomization energy at 0 K (kcal/mol): -2056.6845928421
Atomization energy at 298.15 K (kcal/mol): -2069.9990788041
Atomization enthalpy at 298.15 K (kcal/mol): -2083.0399708421
Atomization free energy at 298.15 K (kcal/mol): -1903.795790046