Molecule SMILES: CC#CC(C)C=O
Rotational constants A, B, C (GHz): 4.88295, 1.31865, 1.09265
Dipole moment mu (Debye): 2.8947
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1070.4587
Zero-point vibrational energy (Hartree): 0.12176
Internal energy at 0 K (Hartree): -308.508254
Internal energy at 298.15 K (Hartree): -308.499391
Enthalpy at 298.15 K (Hartree): -308.498446
Free energy at 298.15 K (Hartree): -308.544744
Heat capacity at 298.15 K (cal/mol K): 28.802
Atomization energy at 0 K (kcal/mol): -1481.4602702311
Atomization energy at 298.15 K (kcal/mol): -1489.2307141781
Atomization enthalpy at 298.15 K (kcal/mol): -1497.528265685
Atomization free energy at 298.15 K (kcal/mol): -1386.728374046