Molecule SMILES: CCN=C(C#N)NC
Rotational constants A, B, C (GHz): 2.30521, 1.62752, 1.01425
Dipole moment mu (Debye): 2.8932
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1172.7357
Zero-point vibrational energy (Hartree): 0.14092
Internal energy at 0 K (Hartree): -360.059585
Internal energy at 298.15 K (Hartree): -360.049983
Enthalpy at 298.15 K (Hartree): -360.049039
Free energy at 298.15 K (Hartree): -360.094528
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1613.755482665
Atomization energy at 298.15 K (kcal/mol): -1622.83867544
Atomization enthalpy at 298.15 K (kcal/mol): -1632.322218957
Atomization free energy at 298.15 K (kcal/mol): -1501.571933681