Molecule SMILES: OCCC1OCC1=O
Rotational constants A, B, C (GHz): 4.49511, 1.08318, 0.92828
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1206.991
Zero-point vibrational energy (Hartree): 0.128432
Internal energy at 0 K (Hartree): -420.86205
Internal energy at 298.15 K (Hartree): -420.853607
Enthalpy at 298.15 K (Hartree): -420.852663
Free energy at 298.15 K (Hartree): -420.895881
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1526.2706879211
Atomization energy at 298.15 K (kcal/mol): -1535.192610883
Atomization enthalpy at 298.15 K (kcal/mol): -1544.083158395
Atomization free energy at 298.15 K (kcal/mol): -1420.231079556