Molecule SMILES: CC(O)(C#C)C#CC#N
Rotational constants A, B, C (GHz): 3.02531, 0.82485, 0.74336
Dipole moment mu (Debye): 4.2574
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1504.1511
Zero-point vibrational energy (Hartree): 0.097383
Internal energy at 0 K (Hartree): -399.490339
Internal energy at 298.15 K (Hartree): -399.480734
Enthalpy at 298.15 K (Hartree): -399.47979
Free energy at 298.15 K (Hartree): -399.524988
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1514.2607931701
Atomization energy at 298.15 K (kcal/mol): -1520.677700204
Atomization enthalpy at 298.15 K (kcal/mol): -1528.381628197
Atomization free energy at 298.15 K (kcal/mol): -1419.867751845