Molecule SMILES: C#CC12OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.50886, 1.49909, 1.31797
Dipole moment mu (Debye): 1.9931
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 995.0383
Zero-point vibrational energy (Hartree): 0.136667
Internal energy at 0 K (Hartree): -384.607963
Internal energy at 298.15 K (Hartree): -384.601015
Enthalpy at 298.15 K (Hartree): -384.60007
Free energy at 298.15 K (Hartree): -384.639051
Heat capacity at 298.15 K (cal/mol K): 28.872
Atomization energy at 0 K (kcal/mol): -1736.332463216
Atomization energy at 298.15 K (kcal/mol): -1747.082947404
Atomization enthalpy at 298.15 K (kcal/mol): -1756.565235903
Atomization free energy at 298.15 K (kcal/mol): -1619.956526603