Molecule SMILES: C(C=O)NC(C#N)C#N
Rotational constants A, B, C (GHz): 2.79462, 0.83531, 0.66366
Dipole moment mu (Debye): 2.3054
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1554.5953
Zero-point vibrational energy (Hartree): 0.098883
Internal energy at 0 K (Hartree): -432.864659
Internal energy at 298.15 K (Hartree): -432.855224
Enthalpy at 298.15 K (Hartree): -432.85428
Free energy at 298.15 K (Hartree): -432.900584
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1451.5989994481
Atomization energy at 298.15 K (kcal/mol): -1458.121327994
Atomization enthalpy at 298.15 K (kcal/mol): -1465.825255987
Atomization free energy at 298.15 K (kcal/mol): -1357.390445769