Molecule SMILES: CCOCCCC#CC
Rotational constants A, B, C (GHz): 7.09511, 0.40259, 0.38647
Dipole moment mu (Debye): 0.7648
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 2857.9427
Zero-point vibrational energy (Hartree): 0.202275
Internal energy at 0 K (Hartree): -388.268642
Internal energy at 298.15 K (Hartree): -388.256604
Enthalpy at 298.15 K (Hartree): -388.25566
Free energy at 298.15 K (Hartree): -388.309235
Heat capacity at 298.15 K (cal/mol K): 39.968
Atomization energy at 0 K (kcal/mol): -2149.886622085
Atomization energy at 298.15 K (kcal/mol): -2162.774401927
Atomization enthalpy at 298.15 K (kcal/mol): -2175.815293965
Atomization free energy at 298.15 K (kcal/mol): -1999.362273201