Molecule SMILES: OCCC1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.434, 0.90802, 0.78655
Dipole moment mu (Debye): 2.1937
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1427.9583
Zero-point vibrational energy (Hartree): 0.135062
Internal energy at 0 K (Hartree): -496.130862
Internal energy at 298.15 K (Hartree): -496.121915
Enthalpy at 298.15 K (Hartree): -496.120971
Free energy at 298.15 K (Hartree): -496.166038
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1654.4287335181
Atomization energy at 298.15 K (kcal/mol): -1663.9229446881
Atomization enthalpy at 298.15 K (kcal/mol): -1673.4058606961
Atomization free energy at 298.15 K (kcal/mol): -1539.849982681