Molecule SMILES: CCC#CCC(C)O
Rotational constants A, B, C (GHz): 5.49242, 0.70891, 0.66843
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1738.7783
Zero-point vibrational energy (Hartree): 0.174456
Internal energy at 0 K (Hartree): -348.988615
Internal energy at 298.15 K (Hartree): -348.978301
Enthalpy at 298.15 K (Hartree): -348.977356
Free energy at 298.15 K (Hartree): -349.02617
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -1878.357830204
Atomization energy at 298.15 K (kcal/mol): -1889.6611498211
Atomization enthalpy at 298.15 K (kcal/mol): -1900.923053844
Atomization free energy at 298.15 K (kcal/mol): -1748.425189155