Molecule SMILES: NC(=O)OC(C#C)C#N
Rotational constants A, B, C (GHz): 2.32246, 1.15665, 0.9053
Dipole moment mu (Debye): 4.1658
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1264.3241
Zero-point vibrational energy (Hartree): 0.086612
Internal energy at 0 K (Hartree): -452.749741
Internal energy at 298.15 K (Hartree): -452.740394
Enthalpy at 298.15 K (Hartree): -452.73945
Free energy at 298.15 K (Hartree): -452.785225
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1391.757858681
Atomization energy at 298.15 K (kcal/mol): -1397.446855275
Atomization enthalpy at 298.15 K (kcal/mol): -1404.557787263
Atomization free energy at 298.15 K (kcal/mol): -1304.010137666