Molecule SMILES: OCC1OC2CC2C1O
Rotational constants A, B, C (GHz): 2.44131, 1.49635, 1.12398
Dipole moment mu (Debye): 3.0842
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1119.8916
Zero-point vibrational energy (Hartree): 0.159605
Internal energy at 0 K (Hartree): -460.135184
Internal energy at 298.15 K (Hartree): -460.12666
Enthalpy at 298.15 K (Hartree): -460.125716
Free energy at 298.15 K (Hartree): -460.168644
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1793.4740602651
Atomization energy at 298.15 K (kcal/mol): -1805.011440739
Atomization enthalpy at 298.15 K (kcal/mol): -1815.680348757
Atomization free energy at 298.15 K (kcal/mol): -1664.703565884