Molecule SMILES: CN=C(C#N)NC1CC1
Rotational constants A, B, C (GHz): 3.00079, 0.99076, 0.7829
Dipole moment mu (Debye): 2.8863
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1459.7844
Zero-point vibrational energy (Hartree): 0.146708
Internal energy at 0 K (Hartree): -398.123206
Internal energy at 298.15 K (Hartree): -398.113535
Enthalpy at 298.15 K (Hartree): -398.11259
Free energy at 298.15 K (Hartree): -398.15843
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1749.830181806
Atomization energy at 298.15 K (kcal/mol): -1759.7592567131
Atomization enthalpy at 298.15 K (kcal/mol): -1769.834541217
Atomization free energy at 298.15 K (kcal/mol): -1628.695844446