Molecule SMILES: CCC(C)C(C)CC#C
Rotational constants A, B, C (GHz): 3.59156, 0.75068, 0.65685
Dipole moment mu (Debye): 0.7925
Isotropic polarizability alpha (Bohr^3): 95.74
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1795.0299
Zero-point vibrational energy (Hartree): 0.225788
Internal energy at 0 K (Hartree): -352.335057
Internal energy at 298.15 K (Hartree): -352.32346
Enthalpy at 298.15 K (Hartree): -352.322516
Free energy at 298.15 K (Hartree): -352.372326
Heat capacity at 298.15 K (cal/mol K): 42.692
Atomization energy at 0 K (kcal/mol): -2327.8958651691
Atomization energy at 298.15 K (kcal/mol): -2342.8381094771
Atomization enthalpy at 298.15 K (kcal/mol): -2357.064993525
Atomization free energy at 298.15 K (kcal/mol): -2162.170738269