Molecule SMILES: C(CN(C=O)C=O)C#N
Rotational constants A, B, C (GHz): 3.8388, 0.7617, 0.66832
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1565.5386
Zero-point vibrational energy (Hartree): 0.110845
Internal energy at 0 K (Hartree): -453.991265
Internal energy at 298.15 K (Hartree): -453.981933
Enthalpy at 298.15 K (Hartree): -453.980989
Free energy at 298.15 K (Hartree): -454.026868
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1542.973722483
Atomization energy at 298.15 K (kcal/mol): -1550.4492372
Atomization enthalpy at 298.15 K (kcal/mol): -1558.746161198
Atomization free energy at 298.15 K (kcal/mol): -1441.929713267