Molecule SMILES: CNC(C=O)C#CC#N
Rotational constants A, B, C (GHz): 3.59908, 0.71486, 0.62484
Dipole moment mu (Debye): 4.3636
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1702.4319
Zero-point vibrational energy (Hartree): 0.11051
Internal energy at 0 K (Hartree): -416.780753
Internal energy at 298.15 K (Hartree): -416.771072
Enthalpy at 298.15 K (Hartree): -416.770128
Free energy at 298.15 K (Hartree): -416.816434
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1547.551400638
Atomization energy at 298.15 K (kcal/mol): -1554.808542223
Atomization enthalpy at 298.15 K (kcal/mol): -1563.105466221
Atomization free energy at 298.15 K (kcal/mol): -1446.812360796