Molecule SMILES: C(C#CC(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 4.84242, 0.66525, 0.58699
Dipole moment mu (Debye): 3.8613
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1760.17
Zero-point vibrational energy (Hartree): 0.110871
Internal energy at 0 K (Hartree): -453.985122
Internal energy at 298.15 K (Hartree): -453.974918
Enthalpy at 298.15 K (Hartree): -453.973974
Free energy at 298.15 K (Hartree): -454.022692
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1539.1189346961
Atomization energy at 298.15 K (kcal/mol): -1546.0472615651
Atomization enthalpy at 298.15 K (kcal/mol): -1554.344185563
Atomization free energy at 298.15 K (kcal/mol): -1439.309235683