Molecule SMILES: OCC(O)C12CCC1O2
Rotational constants A, B, C (GHz): 2.559, 1.43404, 1.02722
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1177.5771
Zero-point vibrational energy (Hartree): 0.158411
Internal energy at 0 K (Hartree): -460.113211
Internal energy at 298.15 K (Hartree): -460.104395
Enthalpy at 298.15 K (Hartree): -460.10345
Free energy at 298.15 K (Hartree): -460.146774
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1779.6858050081
Atomization energy at 298.15 K (kcal/mol): -1791.0399528541
Atomization enthalpy at 298.15 K (kcal/mol): -1801.708233363
Atomization free energy at 298.15 K (kcal/mol): -1650.979944054