Molecule SMILES: C#CC1CC2(C1)COC2
Rotational constants A, B, C (GHz): 5.51186, 0.84214, 0.83483
Dipole moment mu (Debye): 1.1713
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1410.4755
Zero-point vibrational energy (Hartree): 0.158314
Internal energy at 0 K (Hartree): -385.820788
Internal energy at 298.15 K (Hartree): -385.812136
Enthalpy at 298.15 K (Hartree): -385.811191
Free energy at 298.15 K (Hartree): -385.854876
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1869.5394462271
Atomization energy at 298.15 K (kcal/mol): -1880.9977605671
Atomization enthalpy at 298.15 K (kcal/mol): -1891.666041076
Atomization free energy at 298.15 K (kcal/mol): -1741.6750748421