Molecule SMILES: CC1CCCC(O)C1
Rotational constants A, B, C (GHz): 2.96418, 1.61131, 1.12405
Dipole moment mu (Debye): 1.4645
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1117.6243
Zero-point vibrational energy (Hartree): 0.201881
Internal energy at 0 K (Hartree): -350.235726
Internal energy at 298.15 K (Hartree): -350.22736
Enthalpy at 298.15 K (Hartree): -350.226416
Free energy at 298.15 K (Hartree): -350.267895
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -2033.0795867891
Atomization energy at 298.15 K (kcal/mol): -2047.382399426
Atomization enthalpy at 298.15 K (kcal/mol): -2059.830922968
Atomization free energy at 298.15 K (kcal/mol): -1886.3962204941