Molecule SMILES: CN1CC1(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.20186, 1.60301, 1.08672
Dipole moment mu (Debye): 6.0067
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1116.1434
Zero-point vibrational energy (Hartree): 0.123406
Internal energy at 0 K (Hartree): -434.080879
Internal energy at 298.15 K (Hartree): -434.071752
Enthalpy at 298.15 K (Hartree): -434.070808
Free energy at 298.15 K (Hartree): -434.114725
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1586.936375514
Atomization energy at 298.15 K (kcal/mol): -1595.42908232
Atomization enthalpy at 298.15 K (kcal/mol): -1604.319002323
Atomization free energy at 298.15 K (kcal/mol): -1478.052268852