Molecule SMILES: C(CNC=O)NCC#N
Rotational constants A, B, C (GHz): 5.70122, 0.51797, 0.50161
Dipole moment mu (Debye): 5.0679
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 2089.7964
Zero-point vibrational energy (Hartree): 0.147445
Internal energy at 0 K (Hartree): -435.287173
Internal energy at 298.15 K (Hartree): -435.277016
Enthalpy at 298.15 K (Hartree): -435.276072
Free energy at 298.15 K (Hartree): -435.324531
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1716.045097246
Atomization energy at 298.15 K (kcal/mol): -1725.66857527
Atomization enthalpy at 298.15 K (kcal/mol): -1735.744487283
Atomization free energy at 298.15 K (kcal/mol): -1595.99384042