Molecule SMILES: CCC(C)(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.74363, 1.10142, 0.96361
Dipole moment mu (Debye): 0.1333
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1329.7329
Zero-point vibrational energy (Hartree): 0.177568
Internal energy at 0 K (Hartree): -424.190876
Internal energy at 298.15 K (Hartree): -424.17962
Enthalpy at 298.15 K (Hartree): -424.178676
Free energy at 298.15 K (Hartree): -424.226539
Heat capacity at 298.15 K (cal/mol K): 41.543
Atomization energy at 0 K (kcal/mol): -1964.7545243421
Atomization energy at 298.15 K (kcal/mol): -1976.355283225
Atomization enthalpy at 298.15 K (kcal/mol): -1988.2101832531
Atomization free energy at 298.15 K (kcal/mol): -1824.251494188