Molecule SMILES: C1C2C3C4OC1OC2C34
Rotational constants A, B, C (GHz): 2.7634, 2.32675, 2.12133
Dipole moment mu (Debye): 2.0832
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 773.8191
Zero-point vibrational energy (Hartree): 0.140545
Internal energy at 0 K (Hartree): -421.809558
Internal energy at 298.15 K (Hartree): -421.804149
Enthalpy at 298.15 K (Hartree): -421.803205
Free energy at 298.15 K (Hartree): -421.838951
Heat capacity at 298.15 K (cal/mol K): 24.27
Atomization energy at 0 K (kcal/mol): -1726.1592873081
Atomization energy at 298.15 K (kcal/mol): -1737.874880338
Atomization enthalpy at 298.15 K (kcal/mol): -1747.357796346
Atomization free energy at 298.15 K (kcal/mol): -1608.463699268