Molecule SMILES: CC#CC1C2OC(C)C12
Rotational constants A, B, C (GHz): 2.83159, 1.09927, 0.931
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1347.7031
Zero-point vibrational energy (Hartree): 0.157333
Internal energy at 0 K (Hartree): -385.824607
Internal energy at 298.15 K (Hartree): -385.815191
Enthalpy at 298.15 K (Hartree): -385.814246
Free energy at 298.15 K (Hartree): -385.860589
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1871.9359030981
Atomization energy at 298.15 K (kcal/mol): -1882.9148005621
Atomization enthalpy at 298.15 K (kcal/mol): -1893.583081071
Atomization free energy at 298.15 K (kcal/mol): -1745.2600337591