Molecule SMILES: CC12OCCC1(O)C2O
Rotational constants A, B, C (GHz): 2.29143, 1.6359, 1.34576
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1048.1718
Zero-point vibrational energy (Hartree): 0.157916
Internal energy at 0 K (Hartree): -460.142914
Internal energy at 298.15 K (Hartree): -460.133876
Enthalpy at 298.15 K (Hartree): -460.132932
Free energy at 298.15 K (Hartree): -460.176021
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1798.3247048351
Atomization energy at 298.15 K (kcal/mol): -1809.539545683
Atomization enthalpy at 298.15 K (kcal/mol): -1820.208453701
Atomization free energy at 298.15 K (kcal/mol): -1669.3326997771