Molecule SMILES: CC(C)(C)CC#CCO
Rotational constants A, B, C (GHz): 3.38765, 0.66998, 0.64728
Dipole moment mu (Debye): 1.2364
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1878.1198
Zero-point vibrational energy (Hartree): 0.201836
Internal energy at 0 K (Hartree): -388.267889
Internal energy at 298.15 K (Hartree): -388.256209
Enthalpy at 298.15 K (Hartree): -388.255265
Free energy at 298.15 K (Hartree): -388.306522
Heat capacity at 298.15 K (cal/mol K): 41.756
Atomization energy at 0 K (kcal/mol): -2149.4141078081
Atomization energy at 298.15 K (kcal/mol): -2162.5265358721
Atomization enthalpy at 298.15 K (kcal/mol): -2175.56742791
Atomization free energy at 298.15 K (kcal/mol): -1997.659841284