Molecule SMILES: CC1CCCC(CO)C1
Rotational constants A, B, C (GHz): 2.86901, 0.97889, 0.77473
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1555.0454
Zero-point vibrational energy (Hartree): 0.230361
Internal energy at 0 K (Hartree): -389.519739
Internal energy at 298.15 K (Hartree): -389.509957
Enthalpy at 298.15 K (Hartree): -389.509012
Free energy at 298.15 K (Hartree): -389.554003
Heat capacity at 298.15 K (cal/mol K): 37.895
Atomization energy at 0 K (kcal/mol): -2307.1096295441
Atomization energy at 298.15 K (kcal/mol): -2323.1901751781
Atomization enthalpy at 298.15 K (kcal/mol): -2337.416431717
Atomization free energy at 298.15 K (kcal/mol): -2139.2428144271