Molecule SMILES: N=C1NCC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.23626, 1.31243, 0.97544
Dipole moment mu (Debye): 6.6205
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1128.1429
Zero-point vibrational energy (Hartree): 0.102155
Internal energy at 0 K (Hartree): -432.899215
Internal energy at 298.15 K (Hartree): -432.891311
Enthalpy at 298.15 K (Hartree): -432.890367
Free energy at 298.15 K (Hartree): -432.932187
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1473.283200452
Atomization energy at 298.15 K (kcal/mol): -1480.766245277
Atomization enthalpy at 298.15 K (kcal/mol): -1488.47017327
Atomization free energy at 298.15 K (kcal/mol): -1377.221612696