Molecule SMILES: C#CC(=N)NC(=O)C#C
Rotational constants A, B, C (GHz): 3.3615, 0.97151, 0.75369
Dipole moment mu (Debye): 5.3915
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1391.8667
Zero-point vibrational energy (Hartree): 0.086447
Internal energy at 0 K (Hartree): -415.556772
Internal energy at 298.15 K (Hartree): -415.54762
Enthalpy at 298.15 K (Hartree): -415.546676
Free energy at 298.15 K (Hartree): -415.591713
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1407.343927223
Atomization energy at 298.15 K (kcal/mol): -1413.155915581
Atomization enthalpy at 298.15 K (kcal/mol): -1420.266847569
Atomization free energy at 298.15 K (kcal/mol): -1319.511492493