Molecule SMILES: C#CC(=O)CNC(=O)N
Rotational constants A, B, C (GHz): 4.40692, 0.7715, 0.67593
Dipole moment mu (Debye): 1.8075
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1566.574
Zero-point vibrational energy (Hartree): 0.110551
Internal energy at 0 K (Hartree): -453.961185
Internal energy at 298.15 K (Hartree): -453.951645
Enthalpy at 298.15 K (Hartree): -453.9507
Free energy at 298.15 K (Hartree): -453.996806
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -1524.098251763
Atomization energy at 298.15 K (kcal/mol): -1531.443244608
Atomization enthalpy at 298.15 K (kcal/mol): -1539.739541097
Atomization free energy at 298.15 K (kcal/mol): -1423.065537709