Molecule SMILES: NC(=O)NC1CC1C#N
Rotational constants A, B, C (GHz): 2.82874, 1.04487, 0.8514
Dipole moment mu (Debye): 1.403
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1332.0822
Zero-point vibrational energy (Hartree): 0.124266
Internal energy at 0 K (Hartree): -434.105716
Internal energy at 298.15 K (Hartree): -434.096467
Enthalpy at 298.15 K (Hartree): -434.095523
Free energy at 298.15 K (Hartree): -434.141411
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1602.521816547
Atomization energy at 298.15 K (kcal/mol): -1610.937967255
Atomization enthalpy at 298.15 K (kcal/mol): -1619.827887258
Atomization free energy at 298.15 K (kcal/mol): -1494.797974026