Molecule SMILES: C1CN(C1)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.35518, 1.36193, 1.02174
Dipole moment mu (Debye): 4.1837
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1175.5783
Zero-point vibrational energy (Hartree): 0.124629
Internal energy at 0 K (Hartree): -396.913621
Internal energy at 298.15 K (Hartree): -396.90502
Enthalpy at 298.15 K (Hartree): -396.904076
Free energy at 298.15 K (Hartree): -396.947584
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1618.656327955
Atomization energy at 298.15 K (kcal/mol): -1627.479732004
Atomization enthalpy at 298.15 K (kcal/mol): -1636.369652007
Atomization free energy at 298.15 K (kcal/mol): -1510.101663518