Molecule SMILES: CNC(=O)C#CCC#N
Rotational constants A, B, C (GHz): 4.06776, 0.62768, 0.54749
Dipole moment mu (Debye): 0.6869
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1910.1148
Zero-point vibrational energy (Hartree): 0.111032
Internal energy at 0 K (Hartree): -416.81728
Internal energy at 298.15 K (Hartree): -416.807214
Enthalpy at 298.15 K (Hartree): -416.806269
Free energy at 298.15 K (Hartree): -416.854895
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1570.472421881
Atomization energy at 298.15 K (kcal/mol): -1577.487972501
Atomization enthalpy at 298.15 K (kcal/mol): -1585.78426899
Atomization free energy at 298.15 K (kcal/mol): -1470.946984445