Molecule SMILES: C#CC1(C(=O)CN1)C#C
Rotational constants A, B, C (GHz): 1.86628, 1.66776, 1.30911
Dipole moment mu (Debye): 2.355
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1051.7826
Zero-point vibrational energy (Hartree): 0.097352
Internal energy at 0 K (Hartree): -399.455907
Internal energy at 298.15 K (Hartree): -399.447087
Enthalpy at 298.15 K (Hartree): -399.446143
Free energy at 298.15 K (Hartree): -399.48952
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1492.654403282
Atomization energy at 298.15 K (kcal/mol): -1499.563904881
Atomization enthalpy at 298.15 K (kcal/mol): -1507.267832874
Atomization free energy at 298.15 K (kcal/mol): -1397.611262633