Molecule SMILES: C#CC(C#C)NC(=O)N
Rotational constants A, B, C (GHz): 2.31761, 1.09048, 0.86403
Dipole moment mu (Debye): 3.4759
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1345.6644
Zero-point vibrational energy (Hartree): 0.109832
Internal energy at 0 K (Hartree): -416.765485
Internal energy at 298.15 K (Hartree): -416.755701
Enthalpy at 298.15 K (Hartree): -416.754757
Free energy at 298.15 K (Hartree): -416.800915
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -1537.970593226
Atomization energy at 298.15 K (kcal/mol): -1545.163101384
Atomization enthalpy at 298.15 K (kcal/mol): -1553.460025382
Atomization free energy at 298.15 K (kcal/mol): -1437.074048625