Molecule SMILES: CC(CCO)CC#C
Rotational constants A, B, C (GHz): 5.91769, 0.79164, 0.73672
Dipole moment mu (Debye): 1.4539
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1526.8985
Zero-point vibrational energy (Hartree): 0.174123
Internal energy at 0 K (Hartree): -348.971334
Internal energy at 298.15 K (Hartree): -348.961221
Enthalpy at 298.15 K (Hartree): -348.960277
Free energy at 298.15 K (Hartree): -349.006601
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1867.513847175
Atomization energy at 298.15 K (kcal/mol): -1878.9432961011
Atomization enthalpy at 298.15 K (kcal/mol): -1890.205827633
Atomization free energy at 298.15 K (kcal/mol): -1736.145465534