Molecule SMILES: C#CC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.16008, 2.03053, 1.68433
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 775.7699
Zero-point vibrational energy (Hartree): 0.105821
Internal energy at 0 K (Hartree): -345.274853
Internal energy at 298.15 K (Hartree): -345.268354
Enthalpy at 298.15 K (Hartree): -345.26741
Free energy at 298.15 K (Hartree): -345.305208
Heat capacity at 298.15 K (cal/mol K): 25.837
Atomization energy at 0 K (kcal/mol): -1431.4936110881
Atomization energy at 298.15 K (kcal/mol): -1439.8595610761
Atomization enthalpy at 298.15 K (kcal/mol): -1447.564116578
Atomization free energy at 298.15 K (kcal/mol): -1337.1557905551