Molecule SMILES: O=CC1CCCCC1=O
Rotational constants A, B, C (GHz): 2.49287, 1.40029, 0.96657
Dipole moment mu (Debye): 3.8734
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1216.9911
Zero-point vibrational energy (Hartree): 0.15946
Internal energy at 0 K (Hartree): -423.076402
Internal energy at 298.15 K (Hartree): -423.067872
Enthalpy at 298.15 K (Hartree): -423.066928
Free energy at 298.15 K (Hartree): -423.110215
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1893.26367899
Atomization energy at 298.15 K (kcal/mol): -1904.7979219191
Atomization enthalpy at 298.15 K (kcal/mol): -1915.466829937
Atomization free energy at 298.15 K (kcal/mol): -1764.970718958