Molecule SMILES: C#CCCNC(=O)C#C
Rotational constants A, B, C (GHz): 6.43228, 0.64775, 0.62025
Dipole moment mu (Debye): 3.6895
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1731.2871
Zero-point vibrational energy (Hartree): 0.121238
Internal energy at 0 K (Hartree): -400.706775
Internal energy at 298.15 K (Hartree): -400.696796
Enthalpy at 298.15 K (Hartree): -400.695852
Free energy at 298.15 K (Hartree): -400.742851
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1649.73371118
Atomization energy at 298.15 K (kcal/mol): -1657.6930353361
Atomization enthalpy at 298.15 K (kcal/mol): -1666.582955339
Atomization free energy at 298.15 K (kcal/mol): -1542.865163426