Molecule SMILES: NC(COC=O)C#N
Rotational constants A, B, C (GHz): 6.33168, 0.9727, 0.8821
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1207.3572
Zero-point vibrational energy (Hartree): 0.106553
Internal energy at 0 K (Hartree): -415.878646
Internal energy at 298.15 K (Hartree): -415.870201
Enthalpy at 298.15 K (Hartree): -415.869257
Free energy at 298.15 K (Hartree): -415.912263
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1376.15233736
Atomization energy at 298.15 K (kcal/mol): -1383.295272307
Atomization enthalpy at 298.15 K (kcal/mol): -1390.999827809
Atomization free energy at 298.15 K (kcal/mol): -1282.989213675