Molecule SMILES: CCCCC#CCCO
Rotational constants A, B, C (GHz): 6.31667, 0.3804, 0.37298
Dipole moment mu (Debye): 1.5033
Isotropic polarizability alpha (Bohr^3): 93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 2967.6713
Zero-point vibrational energy (Hartree): 0.203305
Internal energy at 0 K (Hartree): -388.271159
Internal energy at 298.15 K (Hartree): -388.259371
Enthalpy at 298.15 K (Hartree): -388.258427
Free energy at 298.15 K (Hartree): -388.311576
Heat capacity at 298.15 K (cal/mol K): 40.17
Atomization energy at 0 K (kcal/mol): -2151.4660622381
Atomization energy at 298.15 K (kcal/mol): -2164.5107193301
Atomization enthalpy at 298.15 K (kcal/mol): -2177.551611368
Atomization free energy at 298.15 K (kcal/mol): -2000.8312717701