Molecule SMILES: CCC1(CCC1C)C=O
Rotational constants A, B, C (GHz): 1.75852, 1.42548, 1.18957
Dipole moment mu (Debye): 2.5536
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1266.6821
Zero-point vibrational energy (Hartree): 0.203894
Internal energy at 0 K (Hartree): -388.299298
Internal energy at 298.15 K (Hartree): -388.289038
Enthalpy at 298.15 K (Hartree): -388.288094
Free energy at 298.15 K (Hartree): -388.334641
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -2169.1235379891
Atomization energy at 298.15 K (kcal/mol): -2183.1270288331
Atomization enthalpy at 298.15 K (kcal/mol): -2196.167920871
Atomization free energy at 298.15 K (kcal/mol): -2015.304766855