Molecule SMILES: OCC1(COC=O)CO1
Rotational constants A, B, C (GHz): 2.46691, 1.19844, 0.99726
Dipole moment mu (Debye): 5.4662
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1225.2042
Zero-point vibrational energy (Hartree): 0.133522
Internal energy at 0 K (Hartree): -496.085241
Internal energy at 298.15 K (Hartree): -496.075909
Enthalpy at 298.15 K (Hartree): -496.074965
Free energy at 298.15 K (Hartree): -496.120523
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1625.8011454291
Atomization energy at 298.15 K (kcal/mol): -1635.053765634
Atomization enthalpy at 298.15 K (kcal/mol): -1644.536681642
Atomization free energy at 298.15 K (kcal/mol): -1511.288910546