Molecule SMILES: NCC1(NCC1N)C#N
Rotational constants A, B, C (GHz): 2.001, 1.47444, 1.17822
Dipole moment mu (Debye): 4.7993
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1161.6124
Zero-point vibrational energy (Hartree): 0.160846
Internal energy at 0 K (Hartree): -415.357141
Internal energy at 298.15 K (Hartree): -415.347495
Enthalpy at 298.15 K (Hartree): -415.346551
Free energy at 298.15 K (Hartree): -415.391808
Heat capacity at 298.15 K (cal/mol K): 35.245
Atomization energy at 0 K (kcal/mol): -1747.679708463
Atomization energy at 298.15 K (kcal/mol): -1758.51239633
Atomization enthalpy at 298.15 K (kcal/mol): -1769.181304348
Atomization free energy at 298.15 K (kcal/mol): -1619.202260785