Molecule SMILES: CC(O)CC(=O)C#C
Rotational constants A, B, C (GHz): 4.6808, 1.11121, 0.93736
Dipole moment mu (Debye): 3.4616
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1207.6035
Zero-point vibrational energy (Hartree): 0.127224
Internal energy at 0 K (Hartree): -383.723559
Internal energy at 298.15 K (Hartree): -383.714625
Enthalpy at 298.15 K (Hartree): -383.71368
Free energy at 298.15 K (Hartree): -383.757457
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1576.0421917651
Atomization energy at 298.15 K (kcal/mol): -1584.656635317
Atomization enthalpy at 298.15 K (kcal/mol): -1593.54655532
Atomization free energy at 298.15 K (kcal/mol): -1470.300650175