Molecule SMILES: OC1CC2OC1CCO2
Rotational constants A, B, C (GHz): 2.42414, 1.81544, 1.60578
Dipole moment mu (Debye): 2.5546
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 940.0112
Zero-point vibrational energy (Hartree): 0.162519
Internal energy at 0 K (Hartree): -460.173266
Internal energy at 298.15 K (Hartree): -460.166042
Enthalpy at 298.15 K (Hartree): -460.165097
Free energy at 298.15 K (Hartree): -460.204562
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1817.3708580031
Atomization energy at 298.15 K (kcal/mol): -1829.724000177
Atomization enthalpy at 298.15 K (kcal/mol): -1840.3922806861
Atomization free energy at 298.15 K (kcal/mol): -1687.2424341461