Molecule SMILES: COCC(=O)C#C
Rotational constants A, B, C (GHz): 6.89654, 1.39031, 1.17413
Dipole moment mu (Debye): 3.7987
Isotropic polarizability alpha (Bohr^3): 58.42
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 960.446
Zero-point vibrational energy (Hartree): 0.098147
Internal energy at 0 K (Hartree): -344.41106
Internal energy at 298.15 K (Hartree): -344.403057
Enthalpy at 298.15 K (Hartree): -344.402112
Free energy at 298.15 K (Hartree): -344.443828
Heat capacity at 298.15 K (cal/mol K): 26.65
Atomization energy at 0 K (kcal/mol): -1284.1369276361
Atomization energy at 298.15 K (kcal/mol): -1290.669296326
Atomization enthalpy at 298.15 K (kcal/mol): -1297.780855823
Atomization free energy at 298.15 K (kcal/mol): -1200.184381053