Molecule SMILES: OCC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.23093, 1.39542, 1.28096
Dipole moment mu (Debye): 2.2125
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1050.9311
Zero-point vibrational energy (Hartree): 0.160655
Internal energy at 0 K (Hartree): -422.966507
Internal energy at 298.15 K (Hartree): -422.958955
Enthalpy at 298.15 K (Hartree): -422.95801
Free energy at 298.15 K (Hartree): -422.998916
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1824.303577435
Atomization energy at 298.15 K (kcal/mol): -1836.4515241661
Atomization enthalpy at 298.15 K (kcal/mol): -1847.119804675
Atomization free energy at 298.15 K (kcal/mol): -1695.1295947671