Molecule SMILES: OCC1OC2(CC2)C1O
Rotational constants A, B, C (GHz): 2.67161, 1.2614, 1.02684
Dipole moment mu (Debye): 2.8506
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1214.6406
Zero-point vibrational energy (Hartree): 0.157746
Internal energy at 0 K (Hartree): -460.115937
Internal energy at 298.15 K (Hartree): -460.106817
Enthalpy at 298.15 K (Hartree): -460.105873
Free energy at 298.15 K (Hartree): -460.15007
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -1781.3963945421
Atomization energy at 298.15 K (kcal/mol): -1792.559779652
Atomization enthalpy at 298.15 K (kcal/mol): -1803.22868767
Atomization free energy at 298.15 K (kcal/mol): -1653.0482137181