Molecule SMILES: CCC1OCC(=O)CO1
Rotational constants A, B, C (GHz): 4.03941, 1.01612, 0.85055
Dipole moment mu (Debye): 2.1556
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1360.1268
Zero-point vibrational energy (Hartree): 0.158092
Internal energy at 0 K (Hartree): -460.182252
Internal energy at 298.15 K (Hartree): -460.173296
Enthalpy at 298.15 K (Hartree): -460.172352
Free energy at 298.15 K (Hartree): -460.216453
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1823.0096538771
Atomization energy at 298.15 K (kcal/mol): -1834.275950463
Atomization enthalpy at 298.15 K (kcal/mol): -1844.944858481
Atomization free energy at 298.15 K (kcal/mol): -1694.7041436651