Molecule SMILES: CCOC1CC1C#CC
Rotational constants A, B, C (GHz): 2.23026, 0.88967, 0.67925
Dipole moment mu (Debye): 1.0346
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1741.449
Zero-point vibrational energy (Hartree): 0.179434
Internal energy at 0 K (Hartree): -387.047065
Internal energy at 298.15 K (Hartree): -387.036206
Enthalpy at 298.15 K (Hartree): -387.035262
Free energy at 298.15 K (Hartree): -387.085602
Heat capacity at 298.15 K (cal/mol K): 37.44
Atomization energy at 0 K (kcal/mol): -2011.187680306
Atomization energy at 298.15 K (kcal/mol): -2023.038187771
Atomization enthalpy at 298.15 K (kcal/mol): -2034.893087799
Atomization free energy at 298.15 K (kcal/mol): -1872.74413469