Molecule SMILES: CCOCC(C)C=O
Rotational constants A, B, C (GHz): 4.39509, 0.90746, 0.78829
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1472.0668
Zero-point vibrational energy (Hartree): 0.173655
Internal energy at 0 K (Hartree): -386.149829
Internal energy at 298.15 K (Hartree): -386.139763
Enthalpy at 298.15 K (Hartree): -386.138818
Free energy at 298.15 K (Hartree): -386.185644
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1842.8452133671
Atomization energy at 298.15 K (kcal/mol): -1854.303527707
Atomization enthalpy at 298.15 K (kcal/mol): -1865.56543173
Atomization free energy at 298.15 K (kcal/mol): -1711.564682986