Molecule SMILES: CNCC(NC)C#N
Rotational constants A, B, C (GHz): 2.96963, 1.20267, 0.90178
Dipole moment mu (Debye): 4.7466
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1303.4457
Zero-point vibrational energy (Hartree): 0.16543
Internal energy at 0 K (Hartree): -361.231377
Internal energy at 298.15 K (Hartree): -361.221787
Enthalpy at 298.15 K (Hartree): -361.220843
Free energy at 298.15 K (Hartree): -361.266008
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1721.213888879
Atomization energy at 298.15 K (kcal/mol): -1732.08171725
Atomization enthalpy at 298.15 K (kcal/mol): -1742.751252777
Atomization free energy at 298.15 K (kcal/mol): -1595.463595315