Molecule SMILES: C(CO)C#CC#N
Rotational constants A, B, C (GHz): 20.45613, 0.83079, 0.80639
Dipole moment mu (Debye): 4.9516
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1286.7502
Zero-point vibrational energy (Hartree): 0.08936
Internal energy at 0 K (Hartree): -323.359825
Internal energy at 298.15 K (Hartree): -323.352178
Enthalpy at 298.15 K (Hartree): -323.351234
Free energy at 298.15 K (Hartree): -323.392057
Heat capacity at 298.15 K (cal/mol K): 25.367
Atomization energy at 0 K (kcal/mol): -1240.05818544
Atomization energy at 298.15 K (kcal/mol): -1245.92539459
Atomization enthalpy at 298.15 K (kcal/mol): -1252.444585591
Atomization free energy at 298.15 K (kcal/mol): -1162.402691672