Molecule SMILES: CC1(CC1O)OCC=O
Rotational constants A, B, C (GHz): 4.40113, 0.73109, 0.69499
Dipole moment mu (Debye): 3.2304
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1620.388
Zero-point vibrational energy (Hartree): 0.154389
Internal energy at 0 K (Hartree): -460.137426
Internal energy at 298.15 K (Hartree): -460.127127
Enthalpy at 298.15 K (Hartree): -460.126183
Free energy at 298.15 K (Hartree): -460.173678
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1794.8809354431
Atomization energy at 298.15 K (kcal/mol): -1805.304487442
Atomization enthalpy at 298.15 K (kcal/mol): -1815.9733954601
Atomization free energy at 298.15 K (kcal/mol): -1667.86244619