Molecule SMILES: CC1CCOC1CC#C
Rotational constants A, B, C (GHz): 3.08343, 1.06715, 0.87838
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1377.7121
Zero-point vibrational energy (Hartree): 0.181874
Internal energy at 0 K (Hartree): -387.066765
Internal energy at 298.15 K (Hartree): -387.05723
Enthalpy at 298.15 K (Hartree): -387.056286
Free energy at 298.15 K (Hartree): -387.101704
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -2023.549607606
Atomization energy at 298.15 K (kcal/mol): -2036.2309369871
Atomization enthalpy at 298.15 K (kcal/mol): -2048.085837015
Atomization free energy at 298.15 K (kcal/mol): -1882.848284608