Molecule SMILES: CCC(O)(C#C)C#CC
Rotational constants A, B, C (GHz): 1.80355, 1.19758, 0.87005
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1450.2357
Zero-point vibrational energy (Hartree): 0.154204
Internal energy at 0 K (Hartree): -385.828712
Internal energy at 298.15 K (Hartree): -385.817427
Enthalpy at 298.15 K (Hartree): -385.816483
Free energy at 298.15 K (Hartree): -385.865793
Heat capacity at 298.15 K (cal/mol K): 39.664
Atomization energy at 0 K (kcal/mol): -1874.511827543
Atomization energy at 298.15 K (kcal/mol): -1884.317910686
Atomization enthalpy at 298.15 K (kcal/mol): -1894.986818704
Atomization free energy at 298.15 K (kcal/mol): -1748.525590595