Molecule SMILES: Cc1cn(cn1)CC#N
Rotational constants A, B, C (GHz): 4.07084, 0.95721, 0.85061
Dipole moment mu (Debye): 3.1615
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1348.7785
Zero-point vibrational energy (Hartree): 0.125243
Internal energy at 0 K (Hartree): -396.977527
Internal energy at 298.15 K (Hartree): -396.969006
Enthalpy at 298.15 K (Hartree): -396.968062
Free energy at 298.15 K (Hartree): -397.01204
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1658.757918109
Atomization energy at 298.15 K (kcal/mol): -1667.631522878
Atomization enthalpy at 298.15 K (kcal/mol): -1676.521442881
Atomization free energy at 298.15 K (kcal/mol): -1550.5483836221