Molecule SMILES: CCNC(C)(CN)C#N
Rotational constants A, B, C (GHz): 1.90252, 1.11028, 1.02625
Dipole moment mu (Debye): 3.8242
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1399.8025
Zero-point vibrational energy (Hartree): 0.193175
Internal energy at 0 K (Hartree): -400.531649
Internal energy at 298.15 K (Hartree): -400.520588
Enthalpy at 298.15 K (Hartree): -400.519644
Free energy at 298.15 K (Hartree): -400.567837
Heat capacity at 298.15 K (cal/mol K): 39.947
Atomization energy at 0 K (kcal/mol): -2005.4466004651
Atomization energy at 298.15 K (kcal/mol): -2018.057648838
Atomization enthalpy at 298.15 K (kcal/mol): -2030.505544871
Atomization free energy at 298.15 K (kcal/mol): -1858.175258237