Molecule SMILES: CN(C=N)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.66455, 0.85853, 0.73169
Dipole moment mu (Debye): 4.7073
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1459.4993
Zero-point vibrational energy (Hartree): 0.123379
Internal energy at 0 K (Hartree): -434.108157
Internal energy at 298.15 K (Hartree): -434.098634
Enthalpy at 298.15 K (Hartree): -434.097689
Free energy at 298.15 K (Hartree): -434.143715
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1604.053566016
Atomization energy at 298.15 K (kcal/mol): -1612.297779258
Atomization enthalpy at 298.15 K (kcal/mol): -1621.187071752
Atomization free energy at 298.15 K (kcal/mol): -1496.243754762