Molecule SMILES: NC(COC=N)C#N
Rotational constants A, B, C (GHz): 6.12898, 0.90182, 0.81093
Dipole moment mu (Debye): 3.3987
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1323.7613
Zero-point vibrational energy (Hartree): 0.118334
Internal energy at 0 K (Hartree): -395.973981
Internal energy at 298.15 K (Hartree): -395.965061
Enthalpy at 298.15 K (Hartree): -395.964117
Free energy at 298.15 K (Hartree): -396.008866
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1423.70496938
Atomization energy at 298.15 K (kcal/mol): -1431.438390296
Atomization enthalpy at 298.15 K (kcal/mol): -1439.735941803
Atomization free energy at 298.15 K (kcal/mol): -1324.599962974