Molecule SMILES: CC#CC#CC(C)C
Rotational constants A, B, C (GHz): 7.3169, 0.63946, 0.60526
Dipole moment mu (Debye): 0.0579
Isotropic polarizability alpha (Bohr^3): 96.74
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1889.7411
Zero-point vibrational energy (Hartree): 0.151133
Internal energy at 0 K (Hartree): -310.641209
Internal energy at 298.15 K (Hartree): -310.63111
Enthalpy at 298.15 K (Hartree): -310.630166
Free energy at 298.15 K (Hartree): -310.678463
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1797.375911227
Atomization energy at 298.15 K (kcal/mol): -1807.0376673
Atomization enthalpy at 298.15 K (kcal/mol): -1817.114206822
Atomization free energy at 298.15 K (kcal/mol): -1680.8813754131