Molecule SMILES: C(C#CC=O)C#CC#N
Rotational constants A, B, C (GHz): 5.74331, 0.48148, 0.44545
Dipole moment mu (Debye): 2.4636
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 2202.2805
Zero-point vibrational energy (Hartree): 0.0752
Internal energy at 0 K (Hartree): -398.304445
Internal energy at 298.15 K (Hartree): -398.295212
Enthalpy at 298.15 K (Hartree): -398.294268
Free energy at 298.15 K (Hartree): -398.340758
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1397.9532550381
Atomization energy at 298.15 K (kcal/mol): -1402.826489932
Atomization enthalpy at 298.15 K (kcal/mol): -1409.344425915
Atomization free energy at 298.15 K (kcal/mol): -1317.975350461