Molecule SMILES: CC1CC(O1)C#CC=O
Rotational constants A, B, C (GHz): 7.06772, 0.59197, 0.57751
Dipole moment mu (Debye): 3.5879
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1890.4155
Zero-point vibrational energy (Hartree): 0.133444
Internal energy at 0 K (Hartree): -421.786655
Internal energy at 298.15 K (Hartree): -421.777159
Enthalpy at 298.15 K (Hartree): -421.776214
Free energy at 298.15 K (Hartree): -421.822987
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1711.7874486811
Atomization energy at 298.15 K (kcal/mol): -1720.938412428
Atomization enthalpy at 298.15 K (kcal/mol): -1730.420700927
Atomization free energy at 298.15 K (kcal/mol): -1598.446145592