Molecule SMILES: NC(C#N)C(=O)NC=N
Rotational constants A, B, C (GHz): 2.55908, 1.1082, 0.79196
Dipole moment mu (Debye): 2.7782
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1361.9709
Zero-point vibrational energy (Hartree): 0.112919
Internal energy at 0 K (Hartree): -450.160686
Internal energy at 298.15 K (Hartree): -450.151347
Enthalpy at 298.15 K (Hartree): -450.150403
Free energy at 298.15 K (Hartree): -450.195773
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1488.411814933
Atomization energy at 298.15 K (kcal/mol): -1495.882309578
Atomization enthalpy at 298.15 K (kcal/mol): -1504.179233576
Atomization free energy at 298.15 K (kcal/mol): -1386.683820907