Molecule SMILES: OCC1OCCC(=O)O1
Rotational constants A, B, C (GHz): 2.26525, 1.64434, 1.30208
Dipole moment mu (Debye): 2.4202
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1028.2145
Zero-point vibrational energy (Hartree): 0.136512
Internal energy at 0 K (Hartree): -496.129969
Internal energy at 298.15 K (Hartree): -496.121702
Enthalpy at 298.15 K (Hartree): -496.120758
Free energy at 298.15 K (Hartree): -496.163481
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1653.8683679811
Atomization energy at 298.15 K (kcal/mol): -1663.789285271
Atomization enthalpy at 298.15 K (kcal/mol): -1673.272201279
Atomization free energy at 298.15 K (kcal/mol): -1538.245442168