Molecule SMILES: CCCN=C(C#N)N
Rotational constants A, B, C (GHz): 5.86629, 0.89607, 0.8386
Dipole moment mu (Debye): 5.0998
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1374.0942
Zero-point vibrational energy (Hartree): 0.141318
Internal energy at 0 K (Hartree): -360.058962
Internal energy at 298.15 K (Hartree): -360.049657
Enthalpy at 298.15 K (Hartree): -360.048713
Free energy at 298.15 K (Hartree): -360.0934
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1613.364544558
Atomization energy at 298.15 K (kcal/mol): -1622.6341075061
Atomization enthalpy at 298.15 K (kcal/mol): -1632.117651023
Atomization free energy at 298.15 K (kcal/mol): -1500.864103529