Molecule SMILES: O=C1CC(O1)C#CC#N
Rotational constants A, B, C (GHz): 6.3537, 0.64923, 0.63985
Dipole moment mu (Debye): 4.0194
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2976
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1628.6702
Zero-point vibrational energy (Hartree): 0.077185
Internal energy at 0 K (Hartree): -435.489605
Internal energy at 298.15 K (Hartree): -435.481805
Enthalpy at 298.15 K (Hartree): -435.480861
Free energy at 298.15 K (Hartree): -435.523072
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1377.4669687151
Atomization energy at 298.15 K (kcal/mol): -1383.238796497
Atomization enthalpy at 298.15 K (kcal/mol): -1389.75673248
Atomization free energy at 298.15 K (kcal/mol): -1295.447149852