Molecule SMILES: CC12OC1C1OCC21C
Rotational constants A, B, C (GHz): 2.48855, 1.85576, 1.36678
Dipole moment mu (Debye): 3.1624
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1006.4218
Zero-point vibrational energy (Hartree): 0.157713
Internal energy at 0 K (Hartree): -422.963344
Internal energy at 298.15 K (Hartree): -422.955137
Enthalpy at 298.15 K (Hartree): -422.954192
Free energy at 298.15 K (Hartree): -422.995506
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1822.3187664681
Atomization energy at 298.15 K (kcal/mol): -1834.0556948041
Atomization enthalpy at 298.15 K (kcal/mol): -1844.723975313
Atomization free energy at 298.15 K (kcal/mol): -1692.9897890771