Molecule SMILES: CC1C2COC(C#C)C12
Rotational constants A, B, C (GHz): 2.59299, 1.50966, 1.25649
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1081.621
Zero-point vibrational energy (Hartree): 0.159055
Internal energy at 0 K (Hartree): -385.844289
Internal energy at 298.15 K (Hartree): -385.835839
Enthalpy at 298.15 K (Hartree): -385.834895
Free energy at 298.15 K (Hartree): -385.877083
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1884.2865352361
Atomization energy at 298.15 K (kcal/mol): -1895.8716063941
Atomization enthalpy at 298.15 K (kcal/mol): -1906.540514412
Atomization free energy at 298.15 K (kcal/mol): -1755.6101672051