Molecule SMILES: C1C2C3OC1C1OC3C21
Rotational constants A, B, C (GHz): 3.02694, 2.22791, 2.1471
Dipole moment mu (Debye): 2.6368
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 764.5896
Zero-point vibrational energy (Hartree): 0.140347
Internal energy at 0 K (Hartree): -421.790918
Internal energy at 298.15 K (Hartree): -421.78572
Enthalpy at 298.15 K (Hartree): -421.784776
Free energy at 298.15 K (Hartree): -421.820154
Heat capacity at 298.15 K (cal/mol K): 23.61
Atomization energy at 0 K (kcal/mol): -1714.462519548
Atomization energy at 298.15 K (kcal/mol): -1726.3105169771
Atomization enthalpy at 298.15 K (kcal/mol): -1735.7934329851
Atomization free energy at 298.15 K (kcal/mol): -1596.668412595