Molecule SMILES: CC(=O)C#CC1CC1O
Rotational constants A, B, C (GHz): 3.77403, 0.74515, 0.67077
Dipole moment mu (Debye): 3.7702
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1677.0058
Zero-point vibrational energy (Hartree): 0.132508
Internal energy at 0 K (Hartree): -421.79905
Internal energy at 298.15 K (Hartree): -421.789054
Enthalpy at 298.15 K (Hartree): -421.78811
Free energy at 298.15 K (Hartree): -421.835704
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1719.5654227361
Atomization energy at 298.15 K (kcal/mol): -1728.4026319831
Atomization enthalpy at 298.15 K (kcal/mol): -1737.885547991
Atomization free energy at 298.15 K (kcal/mol): -1606.4261775451