Molecule SMILES: CC(C)N(C)C(=N)C#N
Rotational constants A, B, C (GHz): 2.92823, 1.06563, 0.91134
Dipole moment mu (Debye): 3.4276
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1353.7035
Zero-point vibrational energy (Hartree): 0.169479
Internal energy at 0 K (Hartree): -399.346408
Internal energy at 298.15 K (Hartree): -399.335862
Enthalpy at 298.15 K (Hartree): -399.334918
Free energy at 298.15 K (Hartree): -399.382335
Heat capacity at 298.15 K (cal/mol K): 37.416
Atomization energy at 0 K (kcal/mol): -1889.54882571
Atomization energy at 298.15 K (kcal/mol): -1900.7059357301
Atomization enthalpy at 298.15 K (kcal/mol): -1911.967839753
Atomization free energy at 298.15 K (kcal/mol): -1755.4846654051