Molecule SMILES: OCCC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.86115, 0.83805, 0.78799
Dipole moment mu (Debye): 2.0851
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1469.2249
Zero-point vibrational energy (Hartree): 0.158714
Internal energy at 0 K (Hartree): -460.132084
Internal energy at 298.15 K (Hartree): -460.123444
Enthalpy at 298.15 K (Hartree): -460.1225
Free energy at 298.15 K (Hartree): -460.166088
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1791.5287823651
Atomization energy at 298.15 K (kcal/mol): -1802.9933717951
Atomization enthalpy at 298.15 K (kcal/mol): -1813.6622798131
Atomization free energy at 298.15 K (kcal/mol): -1663.09965288