Molecule SMILES: OC1COC(=O)CC1O
Rotational constants A, B, C (GHz): 2.99738, 1.31249, 1.06741
Dipole moment mu (Debye): 3.7864
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1117.3302
Zero-point vibrational energy (Hartree): 0.136177
Internal energy at 0 K (Hartree): -496.134009
Internal energy at 298.15 K (Hartree): -496.125546
Enthalpy at 298.15 K (Hartree): -496.124602
Free energy at 298.15 K (Hartree): -496.167258
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1656.4035043411
Atomization energy at 298.15 K (kcal/mol): -1666.201429867
Atomization enthalpy at 298.15 K (kcal/mol): -1675.684345875
Atomization free energy at 298.15 K (kcal/mol): -1540.615543661