Molecule SMILES: COC(C)C#CC#CC
Rotational constants A, B, C (GHz): 5.56903, 0.49563, 0.46517
Dipole moment mu (Debye): 0.9675
Isotropic polarizability alpha (Bohr^3): 102.09
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 2386.8784
Zero-point vibrational energy (Hartree): 0.15531
Internal energy at 0 K (Hartree): -385.838614
Internal energy at 298.15 K (Hartree): -385.827334
Enthalpy at 298.15 K (Hartree): -385.82639
Free energy at 298.15 K (Hartree): -385.877686
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -1880.7254216611
Atomization energy at 298.15 K (kcal/mol): -1890.534642349
Atomization enthalpy at 298.15 K (kcal/mol): -1901.203550367
Atomization free energy at 298.15 K (kcal/mol): -1755.988555132