Molecule SMILES: NC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 4.10927, 1.31538, 1.21766
Dipole moment mu (Debye): 2.657
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.3009
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 972.3298
Zero-point vibrational energy (Hartree): 0.095359
Internal energy at 0 K (Hartree): -394.78503
Internal energy at 298.15 K (Hartree): -394.776781
Enthalpy at 298.15 K (Hartree): -394.775837
Free energy at 298.15 K (Hartree): -394.81791
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1305.479136235
Atomization energy at 298.15 K (kcal/mol): -1311.856510202
Atomization enthalpy at 298.15 K (kcal/mol): -1318.968069699
Atomization free energy at 298.15 K (kcal/mol): -1218.486936056