Molecule SMILES: CCC#CCC(C)C
Rotational constants A, B, C (GHz): 5.82442, 0.70219, 0.65195
Dipole moment mu (Debye): 0.1392
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1822.6473
Zero-point vibrational energy (Hartree): 0.197989
Internal energy at 0 K (Hartree): -313.06328
Internal energy at 298.15 K (Hartree): -313.052726
Enthalpy at 298.15 K (Hartree): -313.051782
Free energy at 298.15 K (Hartree): -313.09998
Heat capacity at 298.15 K (cal/mol K): 37.129
Atomization energy at 0 K (kcal/mol): -2061.5440225381
Atomization energy at 298.15 K (kcal/mol): -2074.4744729921
Atomization enthalpy at 298.15 K (kcal/mol): -2086.922996534
Atomization free energy at 298.15 K (kcal/mol): -1917.9599231941