Molecule SMILES: C#CC=O
Rotational constants A, B, C (GHz): 68.5171, 4.8345, 4.51586
Dipole moment mu (Debye): 2.7824
Isotropic polarizability alpha (Bohr^3): 31.14
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 268.3921
Zero-point vibrational energy (Hartree): 0.037208
Internal energy at 0 K (Hartree): -190.624631
Internal energy at 298.15 K (Hartree): -190.620363
Enthalpy at 298.15 K (Hartree): -190.619419
Free energy at 298.15 K (Hartree): -190.650543
Heat capacity at 298.15 K (cal/mol K): 13.049
Atomization energy at 0 K (kcal/mol): -639.55089771
Atomization energy at 298.15 K (kcal/mol): -642.205888289
Atomization enthalpy at 298.15 K (kcal/mol): -645.168985787
Atomization free energy at 298.15 K (kcal/mol): -605.675451854