Molecule SMILES: OCCC1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.49677, 1.04876, 1.01019
Dipole moment mu (Debye): 0.8188
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1303.5551
Zero-point vibrational energy (Hartree): 0.156334
Internal energy at 0 K (Hartree): -460.16052
Internal energy at 298.15 K (Hartree): -460.150481
Enthalpy at 298.15 K (Hartree): -460.149537
Free energy at 298.15 K (Hartree): -460.195966
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1809.3726282891
Atomization energy at 298.15 K (kcal/mol): -1819.959332628
Atomization enthalpy at 298.15 K (kcal/mol): -1830.628240646
Atomization free energy at 298.15 K (kcal/mol): -1681.848366782