Molecule SMILES: CC(CC=O)C#CC#N
Rotational constants A, B, C (GHz): 5.09274, 0.57468, 0.53445
Dipole moment mu (Debye): 3.4727
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1930.112
Zero-point vibrational energy (Hartree): 0.121577
Internal energy at 0 K (Hartree): -400.748922
Internal energy at 298.15 K (Hartree): -400.739066
Enthalpy at 298.15 K (Hartree): -400.738122
Free energy at 298.15 K (Hartree): -400.785182
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1676.1813330031
Atomization energy at 298.15 K (kcal/mol): -1684.217840766
Atomization enthalpy at 298.15 K (kcal/mol): -1693.107760769
Atomization free energy at 298.15 K (kcal/mol): -1569.428246905