Molecule SMILES: CCCC(CC)CC#C
Rotational constants A, B, C (GHz): 2.80696, 0.7649, 0.66227
Dipole moment mu (Debye): 0.7222
Isotropic polarizability alpha (Bohr^3): 95.24
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1819.7887
Zero-point vibrational energy (Hartree): 0.22615
Internal energy at 0 K (Hartree): -352.336956
Internal energy at 298.15 K (Hartree): -352.325356
Enthalpy at 298.15 K (Hartree): -352.324411
Free energy at 298.15 K (Hartree): -352.374411
Heat capacity at 298.15 K (cal/mol K): 42.091
Atomization energy at 0 K (kcal/mol): -2329.08750476
Atomization energy at 298.15 K (kcal/mol): -2344.0278665411
Atomization enthalpy at 298.15 K (kcal/mol): -2358.25412308
Atomization free energy at 298.15 K (kcal/mol): -2163.4790945341