Molecule SMILES: NC(C#N)C1OC1C#N
Rotational constants A, B, C (GHz): 3.91909, 1.02653, 0.88999
Dipole moment mu (Debye): 1.8234
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1230.6687
Zero-point vibrational energy (Hartree): 0.100464
Internal energy at 0 K (Hartree): -432.846834
Internal energy at 298.15 K (Hartree): -432.838122
Enthalpy at 298.15 K (Hartree): -432.837178
Free energy at 298.15 K (Hartree): -432.880815
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1440.413651523
Atomization energy at 298.15 K (kcal/mol): -1447.389669076
Atomization enthalpy at 298.15 K (kcal/mol): -1455.093597069
Atomization free energy at 298.15 K (kcal/mol): -1344.985220348