Molecule SMILES: CNC(=O)NCC#N
Rotational constants A, B, C (GHz): 6.68682, 0.89116, 0.83899
Dipole moment mu (Debye): 4.6866
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1328.6783
Zero-point vibrational energy (Hartree): 0.118347
Internal energy at 0 K (Hartree): -396.026952
Internal energy at 298.15 K (Hartree): -396.017698
Enthalpy at 298.15 K (Hartree): -396.016754
Free energy at 298.15 K (Hartree): -396.06238
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1456.944748619
Atomization energy at 298.15 K (kcal/mol): -1464.468581529
Atomization enthalpy at 298.15 K (kcal/mol): -1472.766133036
Atomization free energy at 298.15 K (kcal/mol): -1358.1804796