Molecule SMILES: C1C(=O)NC(=N1)CC#N
Rotational constants A, B, C (GHz): 5.88825, 0.88779, 0.77889
Dipole moment mu (Debye): 3.7465
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1344.9312
Zero-point vibrational energy (Hartree): 0.10155
Internal energy at 0 K (Hartree): -432.929741
Internal energy at 298.15 K (Hartree): -432.921734
Enthalpy at 298.15 K (Hartree): -432.92079
Free energy at 298.15 K (Hartree): -432.963261
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1492.438540186
Atomization energy at 298.15 K (kcal/mol): -1499.856951584
Atomization enthalpy at 298.15 K (kcal/mol): -1507.560879577
Atomization free energy at 298.15 K (kcal/mol): -1396.720827362