Molecule SMILES: CCCN(C)C(=N)C#N
Rotational constants A, B, C (GHz): 3.45836, 0.8795, 0.75092
Dipole moment mu (Debye): 3.328
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1547.5289
Zero-point vibrational energy (Hartree): 0.170038
Internal energy at 0 K (Hartree): -399.346209
Internal energy at 298.15 K (Hartree): -399.335635
Enthalpy at 298.15 K (Hartree): -399.334691
Free energy at 298.15 K (Hartree): -399.38269
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -1889.423951419
Atomization energy at 298.15 K (kcal/mol): -1900.5634911871
Atomization enthalpy at 298.15 K (kcal/mol): -1911.82539521
Atomization free energy at 298.15 K (kcal/mol): -1755.7074311001