Molecule SMILES: CC(C#N)(C#N)NC
Rotational constants A, B, C (GHz): 2.45697, 1.81323, 1.42533
Dipole moment mu (Debye): 5.0227
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 943.4428
Zero-point vibrational energy (Hartree): 0.117318
Internal energy at 0 K (Hartree): -358.844783
Internal energy at 298.15 K (Hartree): -358.835863
Enthalpy at 298.15 K (Hartree): -358.834919
Free energy at 298.15 K (Hartree): -358.878055
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1479.307914361
Atomization energy at 298.15 K (kcal/mol): -1487.0419627861
Atomization enthalpy at 298.15 K (kcal/mol): -1495.339514293
Atomization free energy at 298.15 K (kcal/mol): -1379.44675961