Molecule SMILES: CC1OC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.151, 1.51905, 1.15301
Dipole moment mu (Debye): 1.8371
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1159.16
Zero-point vibrational energy (Hartree): 0.156874
Internal energy at 0 K (Hartree): -385.823873
Internal energy at 298.15 K (Hartree): -385.814791
Enthalpy at 298.15 K (Hartree): -385.813847
Free energy at 298.15 K (Hartree): -385.857833
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -1871.475311492
Atomization energy at 298.15 K (kcal/mol): -1882.663796962
Atomization enthalpy at 298.15 K (kcal/mol): -1893.33270498
Atomization free energy at 298.15 K (kcal/mol): -1743.530618955