Molecule SMILES: OCC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.71597, 1.54759, 1.09841
Dipole moment mu (Debye): 2.2752
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1083.6341
Zero-point vibrational energy (Hartree): 0.152348
Internal energy at 0 K (Hartree): -422.035492
Internal energy at 298.15 K (Hartree): -422.026442
Enthalpy at 298.15 K (Hartree): -422.025498
Free energy at 298.15 K (Hartree): -422.06939
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1634.764483985
Atomization energy at 298.15 K (kcal/mol): -1645.082614472
Atomization enthalpy at 298.15 K (kcal/mol): -1655.1591539941
Atomization free energy at 298.15 K (kcal/mol): -1515.3959569511