Molecule SMILES: CCC(C)C(C)C#CC
Rotational constants A, B, C (GHz): 2.94134, 0.75437, 0.63716
Dipole moment mu (Debye): 0.1821
Isotropic polarizability alpha (Bohr^3): 98.79
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1889.355
Zero-point vibrational energy (Hartree): 0.225753
Internal energy at 0 K (Hartree): -352.348439
Internal energy at 298.15 K (Hartree): -352.336273
Enthalpy at 298.15 K (Hartree): -352.335328
Free energy at 298.15 K (Hartree): -352.387542
Heat capacity at 298.15 K (cal/mol K): 42.84
Atomization energy at 0 K (kcal/mol): -2336.293190607
Atomization energy at 298.15 K (kcal/mol): -2350.8783822941
Atomization enthalpy at 298.15 K (kcal/mol): -2365.104638833
Atomization free energy at 298.15 K (kcal/mol): -2171.7189152131