Molecule SMILES: NCC(N)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.33517, 1.289, 1.14459
Dipole moment mu (Debye): 3.296
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1183.5261
Zero-point vibrational energy (Hartree): 0.160127
Internal energy at 0 K (Hartree): -415.352723
Internal energy at 298.15 K (Hartree): -415.342966
Enthalpy at 298.15 K (Hartree): -415.342022
Free energy at 298.15 K (Hartree): -415.387118
Heat capacity at 298.15 K (cal/mol K): 35.92
Atomization energy at 0 K (kcal/mol): -1744.907373701
Atomization energy at 298.15 K (kcal/mol): -1755.670408069
Atomization enthalpy at 298.15 K (kcal/mol): -1766.339316087
Atomization free energy at 298.15 K (kcal/mol): -1616.259243575