Molecule SMILES: CC(=O)C#CC1(CC1)O
Rotational constants A, B, C (GHz): 3.80677, 0.73046, 0.64764
Dipole moment mu (Debye): 2.9255
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1715.6425
Zero-point vibrational energy (Hartree): 0.132404
Internal energy at 0 K (Hartree): -421.798598
Internal energy at 298.15 K (Hartree): -421.788711
Enthalpy at 298.15 K (Hartree): -421.787767
Free energy at 298.15 K (Hartree): -421.83475
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1719.2817886681
Atomization energy at 298.15 K (kcal/mol): -1728.1873963961
Atomization enthalpy at 298.15 K (kcal/mol): -1737.670312404
Atomization free energy at 298.15 K (kcal/mol): -1605.8275339591