Molecule SMILES: CC#CCCC1CO1
Rotational constants A, B, C (GHz): 9.1221, 0.6596, 0.64721
Dipole moment mu (Debye): 1.7941
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1738.8758
Zero-point vibrational energy (Hartree): 0.151689
Internal energy at 0 K (Hartree): -347.761059
Internal energy at 298.15 K (Hartree): -347.751637
Enthalpy at 298.15 K (Hartree): -347.750693
Free energy at 298.15 K (Hartree): -347.797319
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1735.907012114
Atomization energy at 298.15 K (kcal/mol): -1745.9929642711
Atomization enthalpy at 298.15 K (kcal/mol): -1756.069503793
Atomization free energy at 298.15 K (kcal/mol): -1618.5327086821