Molecule SMILES: C(C#N)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.61325, 1.67317, 1.11964
Dipole moment mu (Debye): 3.1734
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1024.1673
Zero-point vibrational energy (Hartree): 0.10778
Internal energy at 0 K (Hartree): -374.913153
Internal energy at 298.15 K (Hartree): -374.904956
Enthalpy at 298.15 K (Hartree): -374.904012
Free energy at 298.15 K (Hartree): -374.947596
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1373.606533347
Atomization energy at 298.15 K (kcal/mol): -1380.905090526
Atomization enthalpy at 298.15 K (kcal/mol): -1388.609646028
Atomization free energy at 298.15 K (kcal/mol): -1280.857565602