Molecule SMILES: CC1CCCC(O)CC1
Rotational constants A, B, C (GHz): 2.65192, 1.11889, 0.85517
Dipole moment mu (Debye): 1.4509
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1445.5524
Zero-point vibrational energy (Hartree): 0.230802
Internal energy at 0 K (Hartree): -389.511951
Internal energy at 298.15 K (Hartree): -389.502366
Enthalpy at 298.15 K (Hartree): -389.501421
Free energy at 298.15 K (Hartree): -389.545879
Heat capacity at 298.15 K (cal/mol K): 37.77
Atomization energy at 0 K (kcal/mol): -2302.2225894521
Atomization energy at 298.15 K (kcal/mol): -2318.4267543591
Atomization enthalpy at 298.15 K (kcal/mol): -2332.653010898
Atomization free energy at 298.15 K (kcal/mol): -2134.1449313111