Molecule SMILES: CCOC(CCO)C#C
Rotational constants A, B, C (GHz): 1.79729, 0.97511, 0.66297
Dipole moment mu (Debye): 1.5962
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1714.932
Zero-point vibrational energy (Hartree): 0.1787
Internal energy at 0 K (Hartree): -424.179115
Internal energy at 298.15 K (Hartree): -424.167911
Enthalpy at 298.15 K (Hartree): -424.166967
Free energy at 298.15 K (Hartree): -424.216415
Heat capacity at 298.15 K (cal/mol K): 39.239
Atomization energy at 0 K (kcal/mol): -1957.3743909931
Atomization energy at 298.15 K (kcal/mol): -1969.007780344
Atomization enthalpy at 298.15 K (kcal/mol): -1980.862680372
Atomization free energy at 298.15 K (kcal/mol): -1817.8985930721