Molecule SMILES: OCCC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.5778, 0.74348, 0.69819
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1630.8258
Zero-point vibrational energy (Hartree): 0.157188
Internal energy at 0 K (Hartree): -460.146368
Internal energy at 298.15 K (Hartree): -460.136484
Enthalpy at 298.15 K (Hartree): -460.13554
Free energy at 298.15 K (Hartree): -460.183248
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1800.4921209211
Atomization energy at 298.15 K (kcal/mol): -1811.176089155
Atomization enthalpy at 298.15 K (kcal/mol): -1821.844997173
Atomization free energy at 298.15 K (kcal/mol): -1673.86770732