Molecule SMILES: OCC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.97308, 1.44054, 1.16817
Dipole moment mu (Debye): 1.8469
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1087.7791
Zero-point vibrational energy (Hartree): 0.160528
Internal energy at 0 K (Hartree): -422.992783
Internal energy at 298.15 K (Hartree): -422.984957
Enthalpy at 298.15 K (Hartree): -422.984013
Free energy at 298.15 K (Hartree): -423.025265
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1840.792003919
Atomization energy at 298.15 K (kcal/mol): -1852.768013184
Atomization enthalpy at 298.15 K (kcal/mol): -1863.436921202
Atomization free energy at 298.15 K (kcal/mol): -1711.6638294081