Molecule SMILES: CCC(O)(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.0955, 1.3479, 1.18514
Dipole moment mu (Debye): 3.9083
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1175.4589
Zero-point vibrational energy (Hartree): 0.145788
Internal energy at 0 K (Hartree): -435.284946
Internal energy at 298.15 K (Hartree): -435.274741
Enthalpy at 298.15 K (Hartree): -435.273797
Free energy at 298.15 K (Hartree): -435.320034
Heat capacity at 298.15 K (cal/mol K): 37.31
Atomization energy at 0 K (kcal/mol): -1714.647634703
Atomization energy at 298.15 K (kcal/mol): -1724.240992295
Atomization enthalpy at 298.15 K (kcal/mol): -1734.316904308
Atomization free energy at 298.15 K (kcal/mol): -1593.171932447