Molecule SMILES: CCC#CC(C)(C)CC
Rotational constants A, B, C (GHz): 3.1132, 0.67303, 0.66196
Dipole moment mu (Debye): 0.1288
Isotropic polarizability alpha (Bohr^3): 99.15
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1948.0596
Zero-point vibrational energy (Hartree): 0.225718
Internal energy at 0 K (Hartree): -352.349205
Internal energy at 298.15 K (Hartree): -352.337152
Enthalpy at 298.15 K (Hartree): -352.336208
Free energy at 298.15 K (Hartree): -352.389703
Heat capacity at 298.15 K (cal/mol K): 43.15
Atomization energy at 0 K (kcal/mol): -2336.773862501
Atomization energy at 298.15 K (kcal/mol): -2351.4299627051
Atomization enthalpy at 298.15 K (kcal/mol): -2365.656846753
Atomization free energy at 298.15 K (kcal/mol): -2173.0749621621