Molecule SMILES: CCC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 2.876, 1.24039, 1.11944
Dipole moment mu (Debye): 3.1033
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1207.7284
Zero-point vibrational energy (Hartree): 0.184005
Internal energy at 0 K (Hartree): -387.101827
Internal energy at 298.15 K (Hartree): -387.09345
Enthalpy at 298.15 K (Hartree): -387.092506
Free energy at 298.15 K (Hartree): -387.134907
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -2045.5513281641
Atomization energy at 298.15 K (kcal/mol): -2058.9593129671
Atomization enthalpy at 298.15 K (kcal/mol): -2070.814212995
Atomization free energy at 298.15 K (kcal/mol): -1903.6834659351