Molecule SMILES: C(#CC(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 5.6948, 0.87853, 0.76739
Dipole moment mu (Debye): 1.0071
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1357.8921
Zero-point vibrational energy (Hartree): 0.082453
Internal energy at 0 K (Hartree): -414.688052
Internal energy at 298.15 K (Hartree): -414.679052
Enthalpy at 298.15 K (Hartree): -414.678108
Free energy at 298.15 K (Hartree): -414.724261
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1256.8955069281
Atomization energy at 298.15 K (kcal/mol): -1261.913068892
Atomization enthalpy at 298.15 K (kcal/mol): -1268.431632384
Atomization free energy at 298.15 K (kcal/mol): -1178.729848343