Molecule SMILES: NCC(O)(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.10019, 1.36919, 1.20489
Dipole moment mu (Debye): 5.4239
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1140.1765
Zero-point vibrational energy (Hartree): 0.134959
Internal energy at 0 K (Hartree): -451.32345
Internal energy at 298.15 K (Hartree): -451.313378
Enthalpy at 298.15 K (Hartree): -451.312434
Free energy at 298.15 K (Hartree): -451.35829
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -1590.205069895
Atomization energy at 298.15 K (kcal/mol): -1598.992705931
Atomization enthalpy at 298.15 K (kcal/mol): -1608.475621939
Atomization free energy at 298.15 K (kcal/mol): -1474.951119374