Molecule SMILES: CCNC(C#C)C#N
Rotational constants A, B, C (GHz): 2.76825, 1.33238, 0.94893
Dipole moment mu (Debye): 4.3658
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1209.3699
Zero-point vibrational energy (Hartree): 0.128764
Internal energy at 0 K (Hartree): -342.744773
Internal energy at 298.15 K (Hartree): -342.735668
Enthalpy at 298.15 K (Hartree): -342.734724
Free energy at 298.15 K (Hartree): -342.778949
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1565.154910615
Atomization energy at 298.15 K (kcal/mol): -1573.662050128
Atomization enthalpy at 298.15 K (kcal/mol): -1582.55259764
Atomization free energy at 298.15 K (kcal/mol): -1459.483650033