Molecule SMILES: COC1C2OCCC12O
Rotational constants A, B, C (GHz): 2.35702, 1.56926, 1.23908
Dipole moment mu (Debye): 1.5032
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1090.0839
Zero-point vibrational energy (Hartree): 0.158421
Internal energy at 0 K (Hartree): -460.12432
Internal energy at 298.15 K (Hartree): -460.115429
Enthalpy at 298.15 K (Hartree): -460.114485
Free energy at 298.15 K (Hartree): -460.157812
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1786.6568024891
Atomization energy at 298.15 K (kcal/mol): -1797.96388716
Atomization enthalpy at 298.15 K (kcal/mol): -1808.632795178
Atomization free energy at 298.15 K (kcal/mol): -1657.906388396