Molecule SMILES: N=C1CC(C#N)C(=O)N1
Rotational constants A, B, C (GHz): 2.95898, 1.31012, 0.95537
Dipole moment mu (Debye): 4.294
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1149.0929
Zero-point vibrational energy (Hartree): 0.102769
Internal energy at 0 K (Hartree): -432.935017
Internal energy at 298.15 K (Hartree): -432.927295
Enthalpy at 298.15 K (Hartree): -432.926351
Free energy at 298.15 K (Hartree): -432.968085
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1495.74927767
Atomization energy at 298.15 K (kcal/mol): -1503.3465291331
Atomization enthalpy at 298.15 K (kcal/mol): -1511.050457126
Atomization free energy at 298.15 K (kcal/mol): -1399.747930778