Molecule SMILES: CC(C)(C)CCCC#C
Rotational constants A, B, C (GHz): 3.66532, 0.62348, 0.61065
Dipole moment mu (Debye): 0.837
Isotropic polarizability alpha (Bohr^3): 95.54
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1973.0127
Zero-point vibrational energy (Hartree): 0.22535
Internal energy at 0 K (Hartree): -352.339489
Internal energy at 298.15 K (Hartree): -352.327947
Enthalpy at 298.15 K (Hartree): -352.327002
Free energy at 298.15 K (Hartree): -352.376266
Heat capacity at 298.15 K (cal/mol K): 43.024
Atomization energy at 0 K (kcal/mol): -2330.6769850571
Atomization energy at 298.15 K (kcal/mol): -2345.6537423601
Atomization enthalpy at 298.15 K (kcal/mol): -2359.879998899
Atomization free energy at 298.15 K (kcal/mol): -2164.643123729