Molecule SMILES: CCC(CC)CC#CC
Rotational constants A, B, C (GHz): 2.08507, 0.78568, 0.61497
Dipole moment mu (Debye): 0.1341
Isotropic polarizability alpha (Bohr^3): 98.64
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1959.3277
Zero-point vibrational energy (Hartree): 0.226101
Internal energy at 0 K (Hartree): -352.348966
Internal energy at 298.15 K (Hartree): -352.336817
Enthalpy at 298.15 K (Hartree): -352.335873
Free energy at 298.15 K (Hartree): -352.388273
Heat capacity at 298.15 K (cal/mol K): 42.255
Atomization energy at 0 K (kcal/mol): -2336.6238878501
Atomization energy at 298.15 K (kcal/mol): -2351.2197471901
Atomization enthalpy at 298.15 K (kcal/mol): -2365.446631238
Atomization free energy at 298.15 K (kcal/mol): -2172.1776242921