Molecule SMILES: NC(C#CC#N)C1CN1
Rotational constants A, B, C (GHz): 4.32337, 0.69739, 0.64505
Dipole moment mu (Debye): 3.4592
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1671.0228
Zero-point vibrational energy (Hartree): 0.12535
Internal energy at 0 K (Hartree): -396.875656
Internal energy at 298.15 K (Hartree): -396.866623
Enthalpy at 298.15 K (Hartree): -396.865679
Free energy at 298.15 K (Hartree): -396.910333
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1594.83294877
Atomization energy at 298.15 K (kcal/mol): -1603.385268931
Atomization enthalpy at 298.15 K (kcal/mol): -1612.275188934
Atomization free energy at 298.15 K (kcal/mol): -1486.726325759