Molecule SMILES: COCC(O)C#CC#N
Rotational constants A, B, C (GHz): 2.25162, 0.80977, 0.61564
Dipole moment mu (Debye): 4.8763
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1733.8067
Zero-point vibrational energy (Hartree): 0.121798
Internal energy at 0 K (Hartree): -437.848132
Internal energy at 298.15 K (Hartree): -437.838023
Enthalpy at 298.15 K (Hartree): -437.837079
Free energy at 298.15 K (Hartree): -437.884475
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1601.7606481301
Atomization energy at 298.15 K (kcal/mol): -1609.6377686071
Atomization enthalpy at 298.15 K (kcal/mol): -1618.52768861
Atomization free energy at 298.15 K (kcal/mol): -1494.803621607