Molecule SMILES: C(C(C#N)(C#N)N)N
Rotational constants A, B, C (GHz): 2.50054, 1.81317, 1.40999
Dipole moment mu (Debye): 4.86
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 922.3186
Zero-point vibrational energy (Hartree): 0.107147
Internal energy at 0 K (Hartree): -374.898164
Internal energy at 298.15 K (Hartree): -374.889433
Enthalpy at 298.15 K (Hartree): -374.888489
Free energy at 298.15 K (Hartree): -374.931093
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1364.200800946
Atomization energy at 298.15 K (kcal/mol): -1371.164268319
Atomization enthalpy at 298.15 K (kcal/mol): -1378.868823821
Atomization free energy at 298.15 K (kcal/mol): -1270.501784575