Molecule SMILES: CNC(C=O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.77518, 1.58012, 1.23399
Dipole moment mu (Debye): 2.5895
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1107.8812
Zero-point vibrational energy (Hartree): 0.108737
Internal energy at 0 K (Hartree): -416.760872
Internal energy at 298.15 K (Hartree): -416.750998
Enthalpy at 298.15 K (Hartree): -416.750053
Free energy at 298.15 K (Hartree): -416.795666
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1535.075894209
Atomization energy at 298.15 K (kcal/mol): -1542.211926557
Atomization enthalpy at 298.15 K (kcal/mol): -1550.508223046
Atomization free energy at 298.15 K (kcal/mol): -1433.780253884