Molecule SMILES: CCOC(CC)C#C
Rotational constants A, B, C (GHz): 2.08234, 1.57905, 0.95239
Dipole moment mu (Debye): 0.739
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1275.8805
Zero-point vibrational energy (Hartree): 0.173658
Internal energy at 0 K (Hartree): -348.970736
Internal energy at 298.15 K (Hartree): -348.960669
Enthalpy at 298.15 K (Hartree): -348.959724
Free energy at 298.15 K (Hartree): -349.005929
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -1867.138596793
Atomization energy at 298.15 K (kcal/mol): -1878.596911133
Atomization enthalpy at 298.15 K (kcal/mol): -1889.858815156
Atomization free energy at 298.15 K (kcal/mol): -1735.723779486