Molecule SMILES: CCC1CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.83479, 1.25169, 1.10482
Dipole moment mu (Debye): 2.8829
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1217.0334
Zero-point vibrational energy (Hartree): 0.183893
Internal energy at 0 K (Hartree): -387.10376
Internal energy at 298.15 K (Hartree): -387.09544
Enthalpy at 298.15 K (Hartree): -387.094495
Free energy at 298.15 K (Hartree): -387.136718
Heat capacity at 298.15 K (cal/mol K): 32.504
Atomization energy at 0 K (kcal/mol): -2046.7643030611
Atomization energy at 298.15 K (kcal/mol): -2060.2080558771
Atomization enthalpy at 298.15 K (kcal/mol): -2072.062328396
Atomization free energy at 298.15 K (kcal/mol): -1904.819884734