Molecule SMILES: CCC#CC(C)C(C)C
Rotational constants A, B, C (GHz): 2.88765, 0.71453, 0.60634
Dipole moment mu (Debye): 0.1456
Isotropic polarizability alpha (Bohr^3): 99.26
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1985.4341
Zero-point vibrational energy (Hartree): 0.226069
Internal energy at 0 K (Hartree): -352.35017
Internal energy at 298.15 K (Hartree): -352.338221
Enthalpy at 298.15 K (Hartree): -352.337277
Free energy at 298.15 K (Hartree): -352.389391
Heat capacity at 298.15 K (cal/mol K): 42.631
Atomization energy at 0 K (kcal/mol): -2337.379408686
Atomization energy at 298.15 K (kcal/mol): -2352.1007698261
Atomization enthalpy at 298.15 K (kcal/mol): -2366.327653874
Atomization free energy at 298.15 K (kcal/mol): -2172.879179354