Molecule SMILES: CCC1CCCCC1=O
Rotational constants A, B, C (GHz): 2.68053, 1.22643, 0.93517
Dipole moment mu (Debye): 2.7961
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1350.8571
Zero-point vibrational energy (Hartree): 0.206968
Internal energy at 0 K (Hartree): -388.342973
Internal energy at 298.15 K (Hartree): -388.333708
Enthalpy at 298.15 K (Hartree): -388.332763
Free energy at 298.15 K (Hartree): -388.377016
Heat capacity at 298.15 K (cal/mol K): 35.424
Atomization energy at 0 K (kcal/mol): -2196.529993564
Atomization energy at 298.15 K (kcal/mol): -2211.1578558631
Atomization enthalpy at 298.15 K (kcal/mol): -2224.198120392
Atomization free energy at 298.15 K (kcal/mol): -2041.8954607301