Molecule SMILES: CC(C)(C#CC#C)O
Rotational constants A, B, C (GHz): 4.76054, 0.91109, 0.90498
Dipole moment mu (Debye): 2.0833
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1330.685
Zero-point vibrational energy (Hartree): 0.126278
Internal energy at 0 K (Hartree): -346.551582
Internal energy at 298.15 K (Hartree): -346.542172
Enthalpy at 298.15 K (Hartree): -346.541228
Free energy at 298.15 K (Hartree): -346.585215
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1604.800929235
Atomization energy at 298.15 K (kcal/mol): -1613.117306012
Atomization enthalpy at 298.15 K (kcal/mol): -1622.007853524
Atomization free energy at 298.15 K (kcal/mol): -1499.149121432