Molecule SMILES: CC1OCCC(=O)CO1
Rotational constants A, B, C (GHz): 2.78658, 1.37055, 1.03203
Dipole moment mu (Debye): 3.3278
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1182.7897
Zero-point vibrational energy (Hartree): 0.158804
Internal energy at 0 K (Hartree): -460.176284
Internal energy at 298.15 K (Hartree): -460.16745
Enthalpy at 298.15 K (Hartree): -460.166506
Free energy at 298.15 K (Hartree): -460.210244
Heat capacity at 298.15 K (cal/mol K): 32.46
Atomization energy at 0 K (kcal/mol): -1819.2646801651
Atomization energy at 298.15 K (kcal/mol): -1830.6075328491
Atomization enthalpy at 298.15 K (kcal/mol): -1841.276440867
Atomization free energy at 298.15 K (kcal/mol): -1690.8079402841