Molecule SMILES: C#CCNC(=O)C#C
Rotational constants A, B, C (GHz): 4.98509, 1.02808, 0.89863
Dipole moment mu (Debye): 3.4311
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1216.2518
Zero-point vibrational energy (Hartree): 0.092695
Internal energy at 0 K (Hartree): -361.413955
Internal energy at 298.15 K (Hartree): -361.405329
Enthalpy at 298.15 K (Hartree): -361.404385
Free energy at 298.15 K (Hartree): -361.448197
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1370.177196662
Atomization energy at 298.15 K (kcal/mol): -1376.319254754
Atomization enthalpy at 298.15 K (kcal/mol): -1383.430814251
Atomization free energy at 298.15 K (kcal/mol): -1284.655877579