Molecule SMILES: CC(N)(CN)C#N
Rotational constants A, B, C (GHz): 4.00867, 1.86804, 1.75871
Dipole moment mu (Debye): 4.8411
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 796.8074
Zero-point vibrational energy (Hartree): 0.136974
Internal energy at 0 K (Hartree): -321.958604
Internal energy at 298.15 K (Hartree): -321.950266
Enthalpy at 298.15 K (Hartree): -321.949322
Free energy at 298.15 K (Hartree): -321.990496
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1454.237047284
Atomization energy at 298.15 K (kcal/mol): -1463.224231182
Atomization enthalpy at 298.15 K (kcal/mol): -1472.115406203
Atomization free energy at 298.15 K (kcal/mol): -1349.266086746