Molecule SMILES: C(C(C#N)(C#N)C#N)N
Rotational constants A, B, C (GHz): 1.7346, 1.486, 1.28977
Dipole moment mu (Debye): 5.1074
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1084.6997
Zero-point vibrational energy (Hartree): 0.087601
Internal energy at 0 K (Hartree): -411.789216
Internal energy at 298.15 K (Hartree): -411.779414
Enthalpy at 298.15 K (Hartree): -411.77847
Free energy at 298.15 K (Hartree): -411.825845
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1392.32951938
Atomization energy at 298.15 K (kcal/mol): -1397.732999379
Atomization enthalpy at 298.15 K (kcal/mol): -1404.843931367
Atomization free energy at 298.15 K (kcal/mol): -1305.196129676