Molecule SMILES: O=C1CCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.49785, 1.18974, 1.08476
Dipole moment mu (Debye): 3.2768
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1121.5682
Zero-point vibrational energy (Hartree): 0.125438
Internal energy at 0 K (Hartree): -400.787698
Internal energy at 298.15 K (Hartree): -400.780071
Enthalpy at 298.15 K (Hartree): -400.779127
Free energy at 298.15 K (Hartree): -400.819994
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1700.513621987
Atomization energy at 298.15 K (kcal/mol): -1709.9488473111
Atomization enthalpy at 298.15 K (kcal/mol): -1718.838767314
Atomization free energy at 298.15 K (kcal/mol): -1591.273090213