Molecule SMILES: CCC1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.04578, 1.06108, 0.91371
Dipole moment mu (Debye): 3.0506
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1364.3226
Zero-point vibrational energy (Hartree): 0.18144
Internal energy at 0 K (Hartree): -387.083117
Internal energy at 298.15 K (Hartree): -387.073867
Enthalpy at 298.15 K (Hartree): -387.072923
Free energy at 298.15 K (Hartree): -387.117328
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -2033.8106347741
Atomization energy at 298.15 K (kcal/mol): -2046.6708042201
Atomization enthalpy at 298.15 K (kcal/mol): -2058.525704248
Atomization free energy at 298.15 K (kcal/mol): -1892.6524852241