Molecule SMILES: C#CC#CCNC(=O)N
Rotational constants A, B, C (GHz): 4.4487, 0.59711, 0.57536
Dipole moment mu (Debye): 3.5147
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1875.3115
Zero-point vibrational energy (Hartree): 0.111232
Internal energy at 0 K (Hartree): -416.7897
Internal energy at 298.15 K (Hartree): -416.780061
Enthalpy at 298.15 K (Hartree): -416.779117
Free energy at 298.15 K (Hartree): -416.825532
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1553.165723661
Atomization energy at 298.15 K (kcal/mol): -1560.449220624
Atomization enthalpy at 298.15 K (kcal/mol): -1568.746144622
Atomization free energy at 298.15 K (kcal/mol): -1452.521437678