Molecule SMILES: N=C1CC(N1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.36574, 1.4271, 1.04618
Dipole moment mu (Debye): 2.66
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1116.4556
Zero-point vibrational energy (Hartree): 0.099285
Internal energy at 0 K (Hartree): -432.867015
Internal energy at 298.15 K (Hartree): -432.85848
Enthalpy at 298.15 K (Hartree): -432.857535
Free energy at 298.15 K (Hartree): -432.900888
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1453.077410652
Atomization energy at 298.15 K (kcal/mol): -1460.164497298
Atomization enthalpy at 298.15 K (kcal/mol): -1467.867797782
Atomization free energy at 298.15 K (kcal/mol): -1357.581208505