Molecule SMILES: NC1CC=CC1(N)C#N
Rotational constants A, B, C (GHz): 2.25285, 1.57006, 1.32141
Dipole moment mu (Debye): 4.8603
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1056.7927
Zero-point vibrational energy (Hartree): 0.149259
Internal energy at 0 K (Hartree): -398.135772
Internal energy at 298.15 K (Hartree): -398.126977
Enthalpy at 298.15 K (Hartree): -398.126033
Free energy at 298.15 K (Hartree): -398.168836
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1757.7154599
Atomization energy at 298.15 K (kcal/mol): -1768.1942326911
Atomization enthalpy at 298.15 K (kcal/mol): -1778.270144704
Atomization free energy at 298.15 K (kcal/mol): -1635.2257031