Molecule SMILES: CC1C2OCC(C#C)C12
Rotational constants A, B, C (GHz): 2.52281, 1.49286, 1.2267
Dipole moment mu (Debye): 1.0294
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1093.9
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -385.839229
Internal energy at 298.15 K (Hartree): -385.830384
Enthalpy at 298.15 K (Hartree): -385.82944
Free energy at 298.15 K (Hartree): -385.873295
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1881.111339696
Atomization energy at 298.15 K (kcal/mol): -1892.448544799
Atomization enthalpy at 298.15 K (kcal/mol): -1903.117452817
Atomization free energy at 298.15 K (kcal/mol): -1753.233163113