Molecule SMILES: CNC(=NCCO)C#N
Rotational constants A, B, C (GHz): 2.03469, 1.09478, 0.73603
Dipole moment mu (Debye): 3.5625
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1505.6421
Zero-point vibrational energy (Hartree): 0.14634
Internal energy at 0 K (Hartree): -435.271526
Internal energy at 298.15 K (Hartree): -435.261055
Enthalpy at 298.15 K (Hartree): -435.260111
Free energy at 298.15 K (Hartree): -435.308095
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -1706.226463923
Atomization energy at 298.15 K (kcal/mol): -1715.652904121
Atomization enthalpy at 298.15 K (kcal/mol): -1725.728816134
Atomization free energy at 298.15 K (kcal/mol): -1585.680102496