Molecule SMILES: CNC(=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 4.72832, 0.63102, 0.55869
Dipole moment mu (Debye): 0.3077
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1887.1327
Zero-point vibrational energy (Hartree): 0.110826
Internal energy at 0 K (Hartree): -453.97309
Internal energy at 298.15 K (Hartree): -453.962627
Enthalpy at 298.15 K (Hartree): -453.961683
Free energy at 298.15 K (Hartree): -454.011785
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1531.5687464081
Atomization energy at 298.15 K (kcal/mol): -1538.334548446
Atomization enthalpy at 298.15 K (kcal/mol): -1546.631472444
Atomization free energy at 298.15 K (kcal/mol): -1432.46499502