Molecule SMILES: C1CC1CCCCC=O
Rotational constants A, B, C (GHz): 7.79486, 0.43654, 0.4302
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2514.8926
Zero-point vibrational energy (Hartree): 0.203915
Internal energy at 0 K (Hartree): -388.293578
Internal energy at 298.15 K (Hartree): -388.283038
Enthalpy at 298.15 K (Hartree): -388.282094
Free energy at 298.15 K (Hartree): -388.331134
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -2165.5341865091
Atomization energy at 298.15 K (kcal/mol): -2179.3619748331
Atomization enthalpy at 298.15 K (kcal/mol): -2192.402866871
Atomization free energy at 298.15 K (kcal/mol): -2013.1040927921