Molecule SMILES: CC1(CC1)C(N)C#N
Rotational constants A, B, C (GHz): 2.91442, 1.8168, 1.33375
Dipole moment mu (Debye): 2.731
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 967.206
Zero-point vibrational energy (Hartree): 0.1537
Internal energy at 0 K (Hartree): -343.982816
Internal energy at 298.15 K (Hartree): -343.974098
Enthalpy at 298.15 K (Hartree): -343.973154
Free energy at 298.15 K (Hartree): -344.015777
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1714.1864155881
Atomization energy at 298.15 K (kcal/mol): -1724.7135065721
Atomization enthalpy at 298.15 K (kcal/mol): -1734.790046094
Atomization free energy at 298.15 K (kcal/mol): -1594.3817697991