Molecule SMILES: O=C(C#N)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.14472, 1.30328, 1.07071
Dipole moment mu (Debye): 2.0745
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1100.3834
Zero-point vibrational energy (Hartree): 0.112972
Internal energy at 0 K (Hartree): -416.736368
Internal energy at 298.15 K (Hartree): -416.728633
Enthalpy at 298.15 K (Hartree): -416.727689
Free energy at 298.15 K (Hartree): -416.769743
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1519.6994136731
Atomization energy at 298.15 K (kcal/mol): -1528.1776877721
Atomization enthalpy at 298.15 K (kcal/mol): -1536.47461177
Atomization free energy at 298.15 K (kcal/mol): -1417.513338077