Molecule SMILES: CC12OC3C1OC23C
Rotational constants A, B, C (GHz): 2.91515, 2.24573, 2.08903
Dipole moment mu (Debye): 0.6617
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 777.2086
Zero-point vibrational energy (Hartree): 0.127771
Internal energy at 0 K (Hartree): -383.640796
Internal energy at 298.15 K (Hartree): -383.633497
Enthalpy at 298.15 K (Hartree): -383.632552
Free energy at 298.15 K (Hartree): -383.671835
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1524.1076643981
Atomization energy at 298.15 K (kcal/mol): -1533.748085165
Atomization enthalpy at 298.15 K (kcal/mol): -1542.638005168
Atomization free energy at 298.15 K (kcal/mol): -1416.572074577