Molecule SMILES: CC(CNC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.67656, 0.81183, 0.74998
Dipole moment mu (Debye): 6.7995
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1519.616
Zero-point vibrational energy (Hartree): 0.147477
Internal energy at 0 K (Hartree): -435.327402
Internal energy at 298.15 K (Hartree): -435.317309
Enthalpy at 298.15 K (Hartree): -435.316365
Free energy at 298.15 K (Hartree): -435.363127
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1741.289156807
Atomization energy at 298.15 K (kcal/mol): -1750.9527954071
Atomization enthalpy at 298.15 K (kcal/mol): -1761.02870742
Atomization free energy at 298.15 K (kcal/mol): -1620.213177784