Molecule SMILES: CC(C)CCC#C
Rotational constants A, B, C (GHz): 6.41788, 1.13024, 1.01712
Dipole moment mu (Debye): 0.864
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1173.9801
Zero-point vibrational energy (Hartree): 0.169238
Internal energy at 0 K (Hartree): -273.762889
Internal energy at 298.15 K (Hartree): -273.753957
Enthalpy at 298.15 K (Hartree): -273.753013
Free energy at 298.15 K (Hartree): -273.796189
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1777.236637381
Atomization energy at 298.15 K (kcal/mol): -1788.5186216921
Atomization enthalpy at 298.15 K (kcal/mol): -1799.188784728
Atomization free energy at 298.15 K (kcal/mol): -1654.0170876141