Molecule SMILES: CCC1CCC1=O
Rotational constants A, B, C (GHz): 4.15621, 2.15458, 1.5285
Dipole moment mu (Debye): 2.6018
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 831.9988
Zero-point vibrational energy (Hartree): 0.147537
Internal energy at 0 K (Hartree): -309.735874
Internal energy at 298.15 K (Hartree): -309.728336
Enthalpy at 298.15 K (Hartree): -309.727392
Free energy at 298.15 K (Hartree): -309.767751
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1623.9512488971
Atomization energy at 298.15 K (kcal/mol): -1634.3302477571
Atomization enthalpy at 298.15 K (kcal/mol): -1643.814418783
Atomization free energy at 298.15 K (kcal/mol): -1512.953691923