Molecule SMILES: CC(C)(C=O)C#CC#N
Rotational constants A, B, C (GHz): 3.22486, 0.77258, 0.72549
Dipole moment mu (Debye): 4.0886
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1567.1378
Zero-point vibrational energy (Hartree): 0.120998
Internal energy at 0 K (Hartree): -400.750938
Internal energy at 298.15 K (Hartree): -400.740974
Enthalpy at 298.15 K (Hartree): -400.740029
Free energy at 298.15 K (Hartree): -400.786472
Heat capacity at 298.15 K (cal/mol K): 34.499
Atomization energy at 0 K (kcal/mol): -1677.4463911471
Atomization energy at 298.15 K (kcal/mol): -1685.415127938
Atomization enthalpy at 298.15 K (kcal/mol): -1694.304420432
Atomization free energy at 298.15 K (kcal/mol): -1570.237733515