Molecule SMILES: CCOC1CC1C#C
Rotational constants A, B, C (GHz): 2.86856, 1.52635, 1.10729
Dipole moment mu (Debye): 1.1091
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1114.3009
Zero-point vibrational energy (Hartree): 0.151312
Internal energy at 0 K (Hartree): -347.749454
Internal energy at 298.15 K (Hartree): -347.740572
Enthalpy at 298.15 K (Hartree): -347.739628
Free energy at 298.15 K (Hartree): -347.783177
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1728.6247701691
Atomization energy at 298.15 K (kcal/mol): -1739.049577186
Atomization enthalpy at 298.15 K (kcal/mol): -1749.126116708
Atomization free energy at 298.15 K (kcal/mol): -1609.658476404