Molecule SMILES: C(C=O)C#CC#CC#N
Rotational constants A, B, C (GHz): 12.82142, 0.41476, 0.40462
Dipole moment mu (Debye): 4.0763
Isotropic polarizability alpha (Bohr^3): 99
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 2426.5299
Zero-point vibrational energy (Hartree): 0.075297
Internal energy at 0 K (Hartree): -398.32244
Internal energy at 298.15 K (Hartree): -398.313423
Enthalpy at 298.15 K (Hartree): -398.312479
Free energy at 298.15 K (Hartree): -398.357941
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1409.245279493
Atomization energy at 298.15 K (kcal/mol): -1414.2540563311
Atomization enthalpy at 298.15 K (kcal/mol): -1420.771992314
Atomization free energy at 298.15 K (kcal/mol): -1328.7578376081