Molecule SMILES: OCC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.78822, 1.2681, 1.13623
Dipole moment mu (Debye): 0.5672
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1109.9607
Zero-point vibrational energy (Hartree): 0.160751
Internal energy at 0 K (Hartree): -422.983179
Internal energy at 298.15 K (Hartree): -422.975588
Enthalpy at 298.15 K (Hartree): -422.974644
Free energy at 298.15 K (Hartree): -423.015335
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1834.7654074831
Atomization energy at 298.15 K (kcal/mol): -1846.8888813631
Atomization enthalpy at 298.15 K (kcal/mol): -1857.557789381
Atomization free energy at 298.15 K (kcal/mol): -1705.432665038