Molecule SMILES: C1CCC2(C1)CCC2=O
Rotational constants A, B, C (GHz): 2.76181, 1.34897, 1.21928
Dipole moment mu (Debye): 2.5696
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1147.8797
Zero-point vibrational energy (Hartree): 0.183812
Internal energy at 0 K (Hartree): -387.120984
Internal energy at 298.15 K (Hartree): -387.112545
Enthalpy at 298.15 K (Hartree): -387.111601
Free energy at 298.15 K (Hartree): -387.154828
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -2057.5725180771
Atomization energy at 298.15 K (kcal/mol): -2070.9415973221
Atomization enthalpy at 298.15 K (kcal/mol): -2082.79649735
Atomization free energy at 298.15 K (kcal/mol): -1916.184072724