Molecule SMILES: CCC(C)(O)C#CCO
Rotational constants A, B, C (GHz): 3.49803, 0.66422, 0.63925
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1858.3076
Zero-point vibrational energy (Hartree): 0.178529
Internal energy at 0 K (Hartree): -424.194942
Internal energy at 298.15 K (Hartree): -424.183398
Enthalpy at 298.15 K (Hartree): -424.182454
Free energy at 298.15 K (Hartree): -424.23295
Heat capacity at 298.15 K (cal/mol K): 40.698
Atomization energy at 0 K (kcal/mol): -1967.3059759361
Atomization energy at 298.15 K (kcal/mol): -1978.726012227
Atomization enthalpy at 298.15 K (kcal/mol): -1990.580912255
Atomization free energy at 298.15 K (kcal/mol): -1828.274454387