Molecule SMILES: NC1(CC#N)CC1C#N
Rotational constants A, B, C (GHz): 4.77493, 0.87012, 0.83095
Dipole moment mu (Debye): 2.955
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1347.9394
Zero-point vibrational energy (Hartree): 0.124233
Internal energy at 0 K (Hartree): -396.939799
Internal energy at 298.15 K (Hartree): -396.9308
Enthalpy at 298.15 K (Hartree): -396.929856
Free energy at 298.15 K (Hartree): -396.973848
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1635.083258557
Atomization energy at 298.15 K (kcal/mol): -1643.656914024
Atomization enthalpy at 298.15 K (kcal/mol): -1652.546834027
Atomization free energy at 298.15 K (kcal/mol): -1526.582559894