Molecule SMILES: C#CC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 1.86923, 1.65965, 1.30366
Dipole moment mu (Debye): 3.558
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1051.7887
Zero-point vibrational energy (Hartree): 0.098275
Internal energy at 0 K (Hartree): -399.489216
Internal energy at 298.15 K (Hartree): -399.48039
Enthalpy at 298.15 K (Hartree): -399.479446
Free energy at 298.15 K (Hartree): -399.522743
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1513.556100563
Atomization energy at 298.15 K (kcal/mol): -1520.4618371081
Atomization enthalpy at 298.15 K (kcal/mol): -1528.165765101
Atomization free energy at 298.15 K (kcal/mol): -1418.45899414