Molecule SMILES: COC1CCCC(=O)C1
Rotational constants A, B, C (GHz): 2.641, 1.16437, 0.86676
Dipole moment mu (Debye): 2.0523
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1366.9203
Zero-point vibrational energy (Hartree): 0.182819
Internal energy at 0 K (Hartree): -424.257877
Internal energy at 298.15 K (Hartree): -424.248768
Enthalpy at 298.15 K (Hartree): -424.247824
Free energy at 298.15 K (Hartree): -424.292149
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -2006.7982548511
Atomization energy at 298.15 K (kcal/mol): -2019.746275557
Atomization enthalpy at 298.15 K (kcal/mol): -2031.601175585
Atomization free energy at 298.15 K (kcal/mol): -1865.4223596781