Molecule SMILES: CCC1OCC2COC12
Rotational constants A, B, C (GHz): 2.989, 1.32576, 1.07833
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1200.2981
Zero-point vibrational energy (Hartree): 0.183771
Internal energy at 0 K (Hartree): -424.213219
Internal energy at 298.15 K (Hartree): -424.204707
Enthalpy at 298.15 K (Hartree): -424.203763
Free energy at 298.15 K (Hartree): -424.246948
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1978.7749579291
Atomization energy at 298.15 K (kcal/mol): -1992.097601508
Atomization enthalpy at 298.15 K (kcal/mol): -2003.952501536
Atomization free energy at 298.15 K (kcal/mol): -1837.058325369