Molecule SMILES: NC(=O)C1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.2076, 1.08259, 0.97984
Dipole moment mu (Debye): 4.04
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1218.8126
Zero-point vibrational energy (Hartree): 0.124352
Internal energy at 0 K (Hartree): -434.095298
Internal energy at 298.15 K (Hartree): -434.086173
Enthalpy at 298.15 K (Hartree): -434.085229
Free energy at 298.15 K (Hartree): -434.129165
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1595.9844277851
Atomization energy at 298.15 K (kcal/mol): -1604.478389609
Atomization enthalpy at 298.15 K (kcal/mol): -1613.368309612
Atomization free energy at 298.15 K (kcal/mol): -1487.1134988121