Molecule SMILES: CC1C(=O)CCCC1=O
Rotational constants A, B, C (GHz): 1.94505, 1.90263, 1.06604
Dipole moment mu (Debye): 3.5601
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1143.4553
Zero-point vibrational energy (Hartree): 0.159126
Internal energy at 0 K (Hartree): -423.09011
Internal energy at 298.15 K (Hartree): -423.081395
Enthalpy at 298.15 K (Hartree): -423.08045
Free energy at 298.15 K (Hartree): -423.123728
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1901.8655723621
Atomization energy at 298.15 K (kcal/mol): -1913.283726126
Atomization enthalpy at 298.15 K (kcal/mol): -1923.952006635
Atomization free energy at 298.15 K (kcal/mol): -1773.4502480751