Molecule SMILES: C#CC1=NCCC(=O)N1
Rotational constants A, B, C (GHz): 3.15529, 1.27079, 0.9313
Dipole moment mu (Debye): 1.4394
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1189.1625
Zero-point vibrational energy (Hartree): 0.113298
Internal energy at 0 K (Hartree): -416.826223
Internal energy at 298.15 K (Hartree): -416.81831
Enthalpy at 298.15 K (Hartree): -416.817366
Free energy at 298.15 K (Hartree): -416.858847
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1576.0842348681
Atomization energy at 298.15 K (kcal/mol): -1584.450812365
Atomization enthalpy at 298.15 K (kcal/mol): -1592.747736363
Atomization free energy at 298.15 K (kcal/mol): -1473.426900013