Molecule SMILES: OCC1OC2CCC2O1
Rotational constants A, B, C (GHz): 2.93364, 1.32171, 1.23114
Dipole moment mu (Debye): 2.6759
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1101.4787
Zero-point vibrational energy (Hartree): 0.160043
Internal energy at 0 K (Hartree): -460.147106
Internal energy at 298.15 K (Hartree): -460.13897
Enthalpy at 298.15 K (Hartree): -460.138026
Free energy at 298.15 K (Hartree): -460.180546
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1800.9552225631
Atomization energy at 298.15 K (kcal/mol): -1812.736076529
Atomization enthalpy at 298.15 K (kcal/mol): -1823.404984547
Atomization free energy at 298.15 K (kcal/mol): -1672.172178002