Molecule SMILES: O=C1OC23CCC2OC13
Rotational constants A, B, C (GHz): 3.93307, 1.48879, 1.22893
Dipole moment mu (Debye): 4.3629
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 978.6292
Zero-point vibrational energy (Hartree): 0.113157
Internal energy at 0 K (Hartree): -457.734129
Internal energy at 298.15 K (Hartree): -457.72743
Enthalpy at 298.15 K (Hartree): -457.726485
Free energy at 298.15 K (Hartree): -457.765276
Heat capacity at 298.15 K (cal/mol K): 26.222
Atomization energy at 0 K (kcal/mol): -1542.4936780981
Atomization energy at 298.15 K (kcal/mol): -1551.6220515211
Atomization enthalpy at 298.15 K (kcal/mol): -1559.91834801
Atomization free energy at 298.15 K (kcal/mol): -1439.0136789441