Molecule SMILES: CN(C=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.22151, 1.20794, 0.9498
Dipole moment mu (Debye): 3.401
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1246.2423
Zero-point vibrational energy (Hartree): 0.110036
Internal energy at 0 K (Hartree): -416.791609
Internal energy at 298.15 K (Hartree): -416.78201
Enthalpy at 298.15 K (Hartree): -416.781066
Free energy at 298.15 K (Hartree): -416.826788
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1554.363638342
Atomization energy at 298.15 K (kcal/mol): -1561.672235665
Atomization enthalpy at 298.15 K (kcal/mol): -1569.969159663
Atomization free energy at 298.15 K (kcal/mol): -1453.309588982