Molecule SMILES: NC(CC(N)C#N)C#N
Rotational constants A, B, C (GHz): 2.66229, 0.9104, 0.82259
Dipole moment mu (Debye): 4.573
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1425.1052
Zero-point vibrational energy (Hartree): 0.136047
Internal energy at 0 K (Hartree): -414.191445
Internal energy at 298.15 K (Hartree): -414.181442
Enthalpy at 298.15 K (Hartree): -414.180498
Free energy at 298.15 K (Hartree): -414.227105
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1644.046597113
Atomization energy at 298.15 K (kcal/mol): -1652.878158779
Atomization enthalpy at 298.15 K (kcal/mol): -1662.361074787
Atomization free energy at 298.15 K (kcal/mol): -1529.563227644