Molecule SMILES: CCC#CC(O)CCO
Rotational constants A, B, C (GHz): 3.95773, 0.52948, 0.48981
Dipole moment mu (Debye): 0.7027
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 2285.0395
Zero-point vibrational energy (Hartree): 0.179398
Internal energy at 0 K (Hartree): -424.193819
Internal energy at 298.15 K (Hartree): -424.182231
Enthalpy at 298.15 K (Hartree): -424.181287
Free energy at 298.15 K (Hartree): -424.233233
Heat capacity at 298.15 K (cal/mol K): 39.617
Atomization energy at 0 K (kcal/mol): -1966.6012833291
Atomization energy at 298.15 K (kcal/mol): -1977.9937092241
Atomization enthalpy at 298.15 K (kcal/mol): -1989.848609252
Atomization free energy at 298.15 K (kcal/mol): -1828.452039434