Molecule SMILES: CCCC(C)CC#C
Rotational constants A, B, C (GHz): 5.75609, 0.79167, 0.73747
Dipole moment mu (Debye): 0.7521
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1595.2006
Zero-point vibrational energy (Hartree): 0.197544
Internal energy at 0 K (Hartree): -313.051506
Internal energy at 298.15 K (Hartree): -313.041186
Enthalpy at 298.15 K (Hartree): -313.040242
Free energy at 298.15 K (Hartree): -313.086925
Heat capacity at 298.15 K (cal/mol K): 37.251
Atomization energy at 0 K (kcal/mol): -2054.155731572
Atomization energy at 298.15 K (kcal/mol): -2067.233019132
Atomization enthalpy at 298.15 K (kcal/mol): -2079.681542674
Atomization free energy at 298.15 K (kcal/mol): -1909.7677931991