Molecule SMILES: C1OC2C3C4C3C1OC24
Rotational constants A, B, C (GHz): 2.87923, 2.26301, 2.03426
Dipole moment mu (Debye): 2.0968
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 781.6355
Zero-point vibrational energy (Hartree): 0.140221
Internal energy at 0 K (Hartree): -421.798333
Internal energy at 298.15 K (Hartree): -421.792785
Enthalpy at 298.15 K (Hartree): -421.791841
Free energy at 298.15 K (Hartree): -421.82791
Heat capacity at 298.15 K (cal/mol K): 24.387
Atomization energy at 0 K (kcal/mol): -1719.1154987831
Atomization energy at 298.15 K (kcal/mol): -1730.7438680621
Atomization enthalpy at 298.15 K (kcal/mol): -1740.22678407
Atomization free energy at 298.15 K (kcal/mol): -1601.5353723991