Molecule SMILES: O=CC12CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.49395, 1.44157, 1.10456
Dipole moment mu (Debye): 3.2357
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1082.0008
Zero-point vibrational energy (Hartree): 0.09924
Internal energy at 0 K (Hartree): -436.66479
Internal energy at 298.15 K (Hartree): -436.65685
Enthalpy at 298.15 K (Hartree): -436.655906
Free energy at 298.15 K (Hartree): -436.697646
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1487.0545129661
Atomization energy at 298.15 K (kcal/mol): -1494.5155949761
Atomization enthalpy at 298.15 K (kcal/mol): -1502.219522969
Atomization free energy at 298.15 K (kcal/mol): -1391.280324332