Molecule SMILES: CC#CCC(C)CC#C
Rotational constants A, B, C (GHz): 4.95687, 0.58148, 0.55592
Dipole moment mu (Debye): 0.7578
Isotropic polarizability alpha (Bohr^3): 94.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 2033.2901
Zero-point vibrational energy (Hartree): 0.17853
Internal energy at 0 K (Hartree): -349.90872
Internal energy at 298.15 K (Hartree): -349.89734
Enthalpy at 298.15 K (Hartree): -349.896396
Free energy at 298.15 K (Hartree): -349.947278
Heat capacity at 298.15 K (cal/mol K): 39.683
Atomization energy at 0 K (kcal/mol): -2061.0508004641
Atomization energy at 298.15 K (kcal/mol): -2072.5750032491
Atomization enthalpy at 298.15 K (kcal/mol): -2084.429903277
Atomization free energy at 298.15 K (kcal/mol): -1922.876456209