Molecule SMILES: C#CC12C3CC1OCC23
Rotational constants A, B, C (GHz): 3.12275, 1.45601, 1.37
Dipole moment mu (Debye): 1.4864
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1007.1743
Zero-point vibrational energy (Hartree): 0.136954
Internal energy at 0 K (Hartree): -384.629875
Internal energy at 298.15 K (Hartree): -384.622692
Enthalpy at 298.15 K (Hartree): -384.621748
Free energy at 298.15 K (Hartree): -384.661279
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1750.0824404241
Atomization energy at 298.15 K (kcal/mol): -1760.6854599971
Atomization enthalpy at 298.15 K (kcal/mol): -1770.168376005
Atomization free energy at 298.15 K (kcal/mol): -1633.9047966551