Molecule SMILES: CC(=O)C1CC1(C)C#C
Rotational constants A, B, C (GHz): 2.94152, 1.06485, 0.96043
Dipole moment mu (Debye): 2.0789
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1314.786
Zero-point vibrational energy (Hartree): 0.155607
Internal energy at 0 K (Hartree): -385.874536
Internal energy at 298.15 K (Hartree): -385.864554
Enthalpy at 298.15 K (Hartree): -385.86361
Free energy at 298.15 K (Hartree): -385.909346
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1903.266799959
Atomization energy at 298.15 K (kcal/mol): -1913.890527329
Atomization enthalpy at 298.15 K (kcal/mol): -1924.559435347
Atomization free energy at 298.15 K (kcal/mol): -1775.855490072