Molecule SMILES: CCC(CCO)C#C
Rotational constants A, B, C (GHz): 3.20592, 1.06947, 0.84636
Dipole moment mu (Debye): 0.998
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1381.59
Zero-point vibrational energy (Hartree): 0.174324
Internal energy at 0 K (Hartree): -348.972263
Internal energy at 298.15 K (Hartree): -348.962128
Enthalpy at 298.15 K (Hartree): -348.961184
Free energy at 298.15 K (Hartree): -349.00744
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -1868.096803036
Atomization energy at 298.15 K (kcal/mol): -1879.5124467641
Atomization enthalpy at 298.15 K (kcal/mol): -1890.774978296
Atomization free energy at 298.15 K (kcal/mol): -1736.671945585