Molecule SMILES: CC1COC(C1)C=O
Rotational constants A, B, C (GHz): 3.71112, 1.47058, 1.38529
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 985.0686
Zero-point vibrational energy (Hartree): 0.153266
Internal energy at 0 K (Hartree): -384.956558
Internal energy at 298.15 K (Hartree): -384.948399
Enthalpy at 298.15 K (Hartree): -384.947455
Free energy at 298.15 K (Hartree): -384.989804
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1721.908541342
Atomization energy at 298.15 K (kcal/mol): -1732.786409857
Atomization enthalpy at 298.15 K (kcal/mol): -1742.862949379
Atomization free energy at 298.15 K (kcal/mol): -1602.386902112