Molecule SMILES: C1C2OC3CCC1OC23
Rotational constants A, B, C (GHz): 2.35096, 2.31198, 1.81717
Dipole moment mu (Debye): 0.5085
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 866.0659
Zero-point vibrational energy (Hartree): 0.163806
Internal energy at 0 K (Hartree): -423.035698
Internal energy at 298.15 K (Hartree): -423.029419
Enthalpy at 298.15 K (Hartree): -423.028475
Free energy at 298.15 K (Hartree): -423.06606
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1867.7215526541
Atomization energy at 298.15 K (kcal/mol): -1880.6683183421
Atomization enthalpy at 298.15 K (kcal/mol): -1891.33722636
Atomization free energy at 298.15 K (kcal/mol): -1737.2630590631