Molecule SMILES: CCC1CCCC(=O)O1
Rotational constants A, B, C (GHz): 2.45684, 1.27228, 0.88615
Dipole moment mu (Debye): 4.326
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1352.5443
Zero-point vibrational energy (Hartree): 0.183154
Internal energy at 0 K (Hartree): -424.287054
Internal energy at 298.15 K (Hartree): -424.277964
Enthalpy at 298.15 K (Hartree): -424.277019
Free energy at 298.15 K (Hartree): -424.321369
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -2025.1070849441
Atomization energy at 298.15 K (kcal/mol): -2038.0670283211
Atomization enthalpy at 298.15 K (kcal/mol): -2049.92130084
Atomization free energy at 298.15 K (kcal/mol): -1883.7581726581