Molecule SMILES: CNC(=O)C#CCC#C
Rotational constants A, B, C (GHz): 5.65878, 0.58221, 0.53138
Dipole moment mu (Debye): 4.0345
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2006.2953
Zero-point vibrational energy (Hartree): 0.121241
Internal energy at 0 K (Hartree): -400.710578
Internal energy at 298.15 K (Hartree): -400.700084
Enthalpy at 298.15 K (Hartree): -400.69914
Free energy at 298.15 K (Hartree): -400.749977
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1652.120127907
Atomization energy at 298.15 K (kcal/mol): -1659.756284928
Atomization enthalpy at 298.15 K (kcal/mol): -1668.646204931
Atomization free energy at 298.15 K (kcal/mol): -1547.33679256