Molecule SMILES: CN1CC1C(=O)NC=N
Rotational constants A, B, C (GHz): 4.27494, 0.82234, 0.79373
Dipole moment mu (Debye): 0.5967
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1492.0875
Zero-point vibrational energy (Hartree): 0.147684
Internal energy at 0 K (Hartree): -435.269728
Internal energy at 298.15 K (Hartree): -435.260529
Enthalpy at 298.15 K (Hartree): -435.259584
Free energy at 298.15 K (Hartree): -435.304301
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -1705.098202741
Atomization energy at 298.15 K (kcal/mol): -1715.3228343871
Atomization enthalpy at 298.15 K (kcal/mol): -1725.398118891
Atomization free energy at 298.15 K (kcal/mol): -1583.29933335