Molecule SMILES: C#CC1=CNC(=O)NC1
Rotational constants A, B, C (GHz): 5.2567, 1.00898, 0.85291
Dipole moment mu (Debye): 2.1831
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1265.4304
Zero-point vibrational energy (Hartree): 0.113899
Internal energy at 0 K (Hartree): -416.834796
Internal energy at 298.15 K (Hartree): -416.826492
Enthalpy at 298.15 K (Hartree): -416.825548
Free energy at 298.15 K (Hartree): -416.868244
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1581.463869525
Atomization energy at 298.15 K (kcal/mol): -1589.585091003
Atomization enthalpy at 298.15 K (kcal/mol): -1597.882015001
Atomization free energy at 298.15 K (kcal/mol): -1479.3236020861