Molecule SMILES: N=C1CC(C#N)N1C=O
Rotational constants A, B, C (GHz): 2.53456, 1.36936, 0.96794
Dipole moment mu (Debye): 3.2969
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1153.6042
Zero-point vibrational energy (Hartree): 0.100925
Internal energy at 0 K (Hartree): -432.891836
Internal energy at 298.15 K (Hartree): -432.883633
Enthalpy at 298.15 K (Hartree): -432.882688
Free energy at 298.15 K (Hartree): -432.925425
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1468.652811541
Atomization energy at 298.15 K (kcal/mol): -1475.948231175
Atomization enthalpy at 298.15 K (kcal/mol): -1483.651531659
Atomization free energy at 298.15 K (kcal/mol): -1372.9783968381