Molecule SMILES: CC#CCC#CC(C)O
Rotational constants A, B, C (GHz): 3.83157, 0.53311, 0.48191
Dipole moment mu (Debye): 1.6096
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2293.0433
Zero-point vibrational energy (Hartree): 0.15531
Internal energy at 0 K (Hartree): -385.835842
Internal energy at 298.15 K (Hartree): -385.824371
Enthalpy at 298.15 K (Hartree): -385.823427
Free energy at 298.15 K (Hartree): -385.875799
Heat capacity at 298.15 K (cal/mol K): 38.462
Atomization energy at 0 K (kcal/mol): -1878.9859667131
Atomization energy at 298.15 K (kcal/mol): -1888.6753331821
Atomization enthalpy at 298.15 K (kcal/mol): -1899.3442412
Atomization free energy at 298.15 K (kcal/mol): -1754.804445649