Molecule SMILES: CCC#CC(CC)CC
Rotational constants A, B, C (GHz): 1.74422, 0.88937, 0.63189
Dipole moment mu (Debye): 0.1769
Isotropic polarizability alpha (Bohr^3): 99.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1925.2189
Zero-point vibrational energy (Hartree): 0.226489
Internal energy at 0 K (Hartree): -352.351306
Internal energy at 298.15 K (Hartree): -352.339301
Enthalpy at 298.15 K (Hartree): -352.338357
Free energy at 298.15 K (Hartree): -352.391218
Heat capacity at 298.15 K (cal/mol K): 42.06
Atomization energy at 0 K (kcal/mol): -2338.0922589101
Atomization energy at 298.15 K (kcal/mol): -2352.7784795461
Atomization enthalpy at 298.15 K (kcal/mol): -2367.005363594
Atomization free energy at 298.15 K (kcal/mol): -2174.025638297