Molecule SMILES: OC1CCC2OCC12
Rotational constants A, B, C (GHz): 3.16909, 2.20057, 1.59163
Dipole moment mu (Debye): 2.3533
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 841.1211
Zero-point vibrational energy (Hartree): 0.155744
Internal energy at 0 K (Hartree): -384.932509
Internal energy at 298.15 K (Hartree): -384.925449
Enthalpy at 298.15 K (Hartree): -384.924505
Free energy at 298.15 K (Hartree): -384.963661
Heat capacity at 298.15 K (cal/mol K): 27.514
Atomization energy at 0 K (kcal/mol): -1706.817577401
Atomization energy at 298.15 K (kcal/mol): -1718.3850783071
Atomization enthalpy at 298.15 K (kcal/mol): -1728.461617829
Atomization free energy at 298.15 K (kcal/mol): -1585.9819343251