Molecule SMILES: C#CC(C#C)O
Rotational constants A, B, C (GHz): 5.71265, 2.8187, 2.00322
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 49.83
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 588.5174
Zero-point vibrational energy (Hartree): 0.070081
Internal energy at 0 K (Hartree): -267.944278
Internal energy at 298.15 K (Hartree): -267.937674
Enthalpy at 298.15 K (Hartree): -267.93673
Free energy at 298.15 K (Hartree): -267.97414
Heat capacity at 298.15 K (cal/mol K): 23.408
Atomization energy at 0 K (kcal/mol): -1032.093545223
Atomization energy at 298.15 K (kcal/mol): -1036.838140772
Atomization enthalpy at 298.15 K (kcal/mol): -1042.171967272
Atomization free energy at 298.15 K (kcal/mol): -969.071561335