Molecule SMILES: CC(C)C#CCO
Rotational constants A, B, C (GHz): 6.34523, 1.04933, 0.94243
Dipole moment mu (Debye): 1.2842
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1243.8513
Zero-point vibrational energy (Hartree): 0.145957
Internal energy at 0 K (Hartree): -309.688611
Internal energy at 298.15 K (Hartree): -309.679458
Enthalpy at 298.15 K (Hartree): -309.678514
Free energy at 298.15 K (Hartree): -309.724025
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1594.29329103
Atomization energy at 298.15 K (kcal/mol): -1603.6588628551
Atomization enthalpy at 298.15 K (kcal/mol): -1613.143033881
Atomization free energy at 298.15 K (kcal/mol): -1485.515233389