Molecule SMILES: OCC1CC1C(=O)CO
Rotational constants A, B, C (GHz): 3.56421, 0.82018, 0.74848
Dipole moment mu (Debye): 2.0629
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1538.7204
Zero-point vibrational energy (Hartree): 0.15725
Internal energy at 0 K (Hartree): -460.157689
Internal energy at 298.15 K (Hartree): -460.147818
Enthalpy at 298.15 K (Hartree): -460.146874
Free energy at 298.15 K (Hartree): -460.19334
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1807.5961503101
Atomization energy at 298.15 K (kcal/mol): -1818.2882761611
Atomization enthalpy at 298.15 K (kcal/mol): -1828.957184179
Atomization free energy at 298.15 K (kcal/mol): -1680.200528148