Molecule SMILES: CC1(CC(O)C1=O)C#C
Rotational constants A, B, C (GHz): 2.46484, 1.27412, 1.14359
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1157.2991
Zero-point vibrational energy (Hartree): 0.132104
Internal energy at 0 K (Hartree): -421.794621
Internal energy at 298.15 K (Hartree): -421.784857
Enthalpy at 298.15 K (Hartree): -421.783913
Free energy at 298.15 K (Hartree): -421.829236
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1716.7861853751
Atomization energy at 298.15 K (kcal/mol): -1725.76897671
Atomization enthalpy at 298.15 K (kcal/mol): -1735.251892718
Atomization free energy at 298.15 K (kcal/mol): -1602.367449333