Molecule SMILES: CC12CN1CC2(N)C#N
Rotational constants A, B, C (GHz): 2.45297, 1.5369, 1.34953
Dipole moment mu (Debye): 4.2502
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1043.528
Zero-point vibrational energy (Hartree): 0.147352
Internal energy at 0 K (Hartree): -398.090617
Internal energy at 298.15 K (Hartree): -398.081764
Enthalpy at 298.15 K (Hartree): -398.08082
Free energy at 298.15 K (Hartree): -398.123612
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1729.380291005
Atomization energy at 298.15 K (kcal/mol): -1739.8226682741
Atomization enthalpy at 298.15 K (kcal/mol): -1749.898580287
Atomization free energy at 298.15 K (kcal/mol): -1606.847236084