Molecule SMILES: CN=C(C#N)NCC#C
Rotational constants A, B, C (GHz): 3.29734, 0.83612, 0.67283
Dipole moment mu (Debye): 2.5437
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1595.857
Zero-point vibrational energy (Hartree): 0.121606
Internal energy at 0 K (Hartree): -396.900161
Internal energy at 298.15 K (Hartree): -396.88998
Enthalpy at 298.15 K (Hartree): -396.889036
Free energy at 298.15 K (Hartree): -396.936222
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1610.210056815
Atomization energy at 298.15 K (kcal/mol): -1618.041996644
Atomization enthalpy at 298.15 K (kcal/mol): -1626.931916647
Atomization free energy at 298.15 K (kcal/mol): -1502.97190626