Molecule SMILES: C#CC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.83599, 1.26215, 1.00092
Dipole moment mu (Debye): 3.5836
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1074.2116
Zero-point vibrational energy (Hartree): 0.095279
Internal energy at 0 K (Hartree): -394.799402
Internal energy at 298.15 K (Hartree): -394.79129
Enthalpy at 298.15 K (Hartree): -394.790346
Free energy at 298.15 K (Hartree): -394.832238
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1314.497695583
Atomization energy at 298.15 K (kcal/mol): -1320.961038283
Atomization enthalpy at 298.15 K (kcal/mol): -1328.07259778
Atomization free energy at 298.15 K (kcal/mol): -1227.477885008