Molecule SMILES: C#CC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 6.14198, 1.38999, 1.14146
Dipole moment mu (Debye): 2.9044
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 953.9054
Zero-point vibrational energy (Hartree): 0.083899
Internal energy at 0 K (Hartree): -377.535723
Internal energy at 298.15 K (Hartree): -377.528858
Enthalpy at 298.15 K (Hartree): -377.527914
Free energy at 298.15 K (Hartree): -377.566843
Heat capacity at 298.15 K (cal/mol K): 25.312
Atomization energy at 0 K (kcal/mol): -1297.98354123
Atomization energy at 298.15 K (kcal/mol): -1304.341462418
Atomization enthalpy at 298.15 K (kcal/mol): -1310.86002591
Atomization free energy at 298.15 K (kcal/mol): -1216.880513016