Molecule SMILES: OCCC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.56807, 1.0235, 0.80999
Dipole moment mu (Debye): 3.7883
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1424.6212
Zero-point vibrational energy (Hartree): 0.156905
Internal energy at 0 K (Hartree): -460.15805
Internal energy at 298.15 K (Hartree): -460.148229
Enthalpy at 298.15 K (Hartree): -460.147285
Free energy at 298.15 K (Hartree): -460.193587
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -1807.8226810591
Atomization energy at 298.15 K (kcal/mol): -1818.54618236
Atomization enthalpy at 298.15 K (kcal/mol): -1829.215090378
Atomization free energy at 298.15 K (kcal/mol): -1680.3555228711