Molecule SMILES: C#CC#CC(=O)NC=N
Rotational constants A, B, C (GHz): 7.55588, 0.61422, 0.56804
Dipole moment mu (Debye): 5.2819
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1809.9393
Zero-point vibrational energy (Hartree): 0.087313
Internal energy at 0 K (Hartree): -415.570471
Internal energy at 298.15 K (Hartree): -415.561278
Enthalpy at 298.15 K (Hartree): -415.560333
Free energy at 298.15 K (Hartree): -415.605492
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1415.940173014
Atomization energy at 298.15 K (kcal/mol): -1421.726433503
Atomization enthalpy at 298.15 K (kcal/mol): -1428.836737982
Atomization free energy at 298.15 K (kcal/mol): -1328.157939004