Molecule SMILES: CCOC(COC)C=O
Rotational constants A, B, C (GHz): 1.78465, 1.16802, 0.80169
Dipole moment mu (Debye): 3.202
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1510.7131
Zero-point vibrational energy (Hartree): 0.178169
Internal energy at 0 K (Hartree): -461.347407
Internal energy at 298.15 K (Hartree): -461.336261
Enthalpy at 298.15 K (Hartree): -461.335317
Free energy at 298.15 K (Hartree): -461.385129
Heat capacity at 298.15 K (cal/mol K): 37.628
Atomization energy at 0 K (kcal/mol): -1926.3032828581
Atomization energy at 298.15 K (kcal/mol): -1937.9724402221
Atomization enthalpy at 298.15 K (kcal/mol): -1949.82734025
Atomization free energy at 298.15 K (kcal/mol): -1786.8362700631