Molecule SMILES: NC(CC#C)C(N)C#N
Rotational constants A, B, C (GHz): 3.41592, 0.85326, 0.77605
Dipole moment mu (Debye): 3.6081
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1473.3801
Zero-point vibrational energy (Hartree): 0.146305
Internal energy at 0 K (Hartree): -398.088085
Internal energy at 298.15 K (Hartree): -398.07782
Enthalpy at 298.15 K (Hartree): -398.076876
Free energy at 298.15 K (Hartree): -398.123464
Heat capacity at 298.15 K (cal/mol K): 37.226
Atomization energy at 0 K (kcal/mol): -1727.791438217
Atomization energy at 298.15 K (kcal/mol): -1737.347772778
Atomization enthalpy at 298.15 K (kcal/mol): -1747.423684791
Atomization free energy at 298.15 K (kcal/mol): -1606.7543647521