Molecule SMILES: CCC(C)(O)C#CC
Rotational constants A, B, C (GHz): 3.70473, 1.02895, 0.97325
Dipole moment mu (Debye): 1.7459
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1338.9026
Zero-point vibrational energy (Hartree): 0.173161
Internal energy at 0 K (Hartree): -348.989632
Internal energy at 298.15 K (Hartree): -348.978986
Enthalpy at 298.15 K (Hartree): -348.978042
Free energy at 298.15 K (Hartree): -349.026142
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -1878.996006857
Atomization energy at 298.15 K (kcal/mol): -1890.0909934861
Atomization enthalpy at 298.15 K (kcal/mol): -1901.353525018
Atomization free energy at 298.15 K (kcal/mol): -1748.407618903