Molecule SMILES: CCC#CCC(C)CC
Rotational constants A, B, C (GHz): 5.07645, 0.5044, 0.48243
Dipole moment mu (Debye): 0.104
Isotropic polarizability alpha (Bohr^3): 99.89
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 2430.8503
Zero-point vibrational energy (Hartree): 0.226449
Internal energy at 0 K (Hartree): -352.350251
Internal energy at 298.15 K (Hartree): -352.33833
Enthalpy at 298.15 K (Hartree): -352.337386
Free energy at 298.15 K (Hartree): -352.389113
Heat capacity at 298.15 K (cal/mol K): 42.016
Atomization energy at 0 K (kcal/mol): -2337.4302369151
Atomization energy at 298.15 K (kcal/mol): -2352.1691683071
Atomization enthalpy at 298.15 K (kcal/mol): -2366.396052355
Atomization free energy at 298.15 K (kcal/mol): -2172.7047318521