Molecule SMILES: C(CNC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 5.22398, 0.67458, 0.6262
Dipole moment mu (Debye): 3.4206
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.093
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1664.0382
Zero-point vibrational energy (Hartree): 0.111476
Internal energy at 0 K (Hartree): -453.994551
Internal energy at 298.15 K (Hartree): -453.985193
Enthalpy at 298.15 K (Hartree): -453.984249
Free energy at 298.15 K (Hartree): -454.030337
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1545.035717057
Atomization energy at 298.15 K (kcal/mol): -1552.49491654
Atomization enthalpy at 298.15 K (kcal/mol): -1560.791840538
Atomization free energy at 298.15 K (kcal/mol): -1444.106541988