Molecule SMILES: C#CC(CNC=O)C#C
Rotational constants A, B, C (GHz): 2.34419, 1.05772, 0.78877
Dipole moment mu (Debye): 3.2134
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1409.1368
Zero-point vibrational energy (Hartree): 0.121377
Internal energy at 0 K (Hartree): -400.699064
Internal energy at 298.15 K (Hartree): -400.68922
Enthalpy at 298.15 K (Hartree): -400.688276
Free energy at 298.15 K (Hartree): -400.73552
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1644.894989281
Atomization energy at 298.15 K (kcal/mol): -1652.939027152
Atomization enthalpy at 298.15 K (kcal/mol): -1661.828947155
Atomization free energy at 298.15 K (kcal/mol): -1538.264894947