Molecule SMILES: OC1CCCC(=O)C1O
Rotational constants A, B, C (GHz): 2.25463, 1.52081, 1.14312
Dipole moment mu (Debye): 1.9756
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1122.5642
Zero-point vibrational energy (Hartree): 0.159937
Internal energy at 0 K (Hartree): -460.193246
Internal energy at 298.15 K (Hartree): -460.184572
Enthalpy at 298.15 K (Hartree): -460.183628
Free energy at 298.15 K (Hartree): -460.226426
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1829.9084878231
Atomization energy at 298.15 K (kcal/mol): -1841.351741947
Atomization enthalpy at 298.15 K (kcal/mol): -1852.020649965
Atomization free energy at 298.15 K (kcal/mol): -1700.962290922