Molecule SMILES: CC1CCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.18214, 1.65046, 1.02417
Dipole moment mu (Debye): 4.5212
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1180.0489
Zero-point vibrational energy (Hartree): 0.158984
Internal energy at 0 K (Hartree): -423.076524
Internal energy at 298.15 K (Hartree): -423.067729
Enthalpy at 298.15 K (Hartree): -423.066784
Free energy at 298.15 K (Hartree): -423.110287
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1893.3402350881
Atomization energy at 298.15 K (kcal/mol): -1904.7081881321
Atomization enthalpy at 298.15 K (kcal/mol): -1915.376468641
Atomization free energy at 298.15 K (kcal/mol): -1765.0158996061