Molecule SMILES: CC#CC(=O)C(C)C
Rotational constants A, B, C (GHz): 3.94757, 1.05213, 0.89564
Dipole moment mu (Debye): 3.4346
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1345.3278
Zero-point vibrational energy (Hartree): 0.150267
Internal energy at 0 K (Hartree): -347.808305
Internal energy at 298.15 K (Hartree): -347.798166
Enthalpy at 298.15 K (Hartree): -347.797222
Free energy at 298.15 K (Hartree): -347.845235
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1765.5543023281
Atomization energy at 298.15 K (kcal/mol): -1775.190330532
Atomization enthalpy at 298.15 K (kcal/mol): -1785.266870054
Atomization free energy at 298.15 K (kcal/mol): -1648.600429926