Molecule SMILES: CC(C)CC#CC#C
Rotational constants A, B, C (GHz): 6.59912, 0.75777, 0.70522
Dipole moment mu (Debye): 1.2633
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1597.364
Zero-point vibrational energy (Hartree): 0.150827
Internal energy at 0 K (Hartree): -310.629236
Internal energy at 298.15 K (Hartree): -310.619712
Enthalpy at 298.15 K (Hartree): -310.618768
Free energy at 298.15 K (Hartree): -310.663543
Heat capacity at 298.15 K (cal/mol K): 34.485
Atomization energy at 0 K (kcal/mol): -1789.86274597
Atomization energy at 298.15 K (kcal/mol): -1799.8853197181
Atomization enthalpy at 298.15 K (kcal/mol): -1809.96185924
Atomization free energy at 298.15 K (kcal/mol): -1671.5189411331