Molecule SMILES: CC(=N)OCC#N
Rotational constants A, B, C (GHz): 7.79286, 1.33457, 1.15589
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 957.2002
Zero-point vibrational energy (Hartree): 0.100521
Internal energy at 0 K (Hartree): -340.648166
Internal energy at 298.15 K (Hartree): -340.640573
Enthalpy at 298.15 K (Hartree): -340.639629
Free energy at 298.15 K (Hartree): -340.680495
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1272.047966751
Atomization energy at 298.15 K (kcal/mol): -1278.836986622
Atomization enthalpy at 298.15 K (kcal/mol): -1285.949173628
Atomization free energy at 298.15 K (kcal/mol): -1187.459753551