Molecule SMILES: CC1OC2C3OC1C23O
Rotational constants A, B, C (GHz): 3.16114, 1.49391, 1.43583
Dipole moment mu (Debye): 2.0612
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 979.2885
Zero-point vibrational energy (Hartree): 0.135299
Internal energy at 0 K (Hartree): -458.905461
Internal energy at 298.15 K (Hartree): -458.897908
Enthalpy at 298.15 K (Hartree): -458.896964
Free energy at 298.15 K (Hartree): -458.937081
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1649.6634301721
Atomization energy at 298.15 K (kcal/mol): -1660.033016397
Atomization enthalpy at 298.15 K (kcal/mol): -1669.515932405
Atomization free energy at 298.15 K (kcal/mol): -1533.109281003