Molecule SMILES: OC12CC3C1C(C#N)C23
Rotational constants A, B, C (GHz): 3.45188, 1.48065, 1.1945
Dipole moment mu (Debye): 4.9337
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1015.9158
Zero-point vibrational energy (Hartree): 0.124519
Internal energy at 0 K (Hartree): -400.686381
Internal energy at 298.15 K (Hartree): -400.679006
Enthalpy at 298.15 K (Hartree): -400.678062
Free energy at 298.15 K (Hartree): -400.718095
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1636.936292634
Atomization energy at 298.15 K (kcal/mol): -1646.5296502261
Atomization enthalpy at 298.15 K (kcal/mol): -1655.419570229
Atomization free energy at 298.15 K (kcal/mol): -1527.330550622