Molecule SMILES: C#CC12CC1C(O2)C#N
Rotational constants A, B, C (GHz): 3.02372, 1.26475, 1.0334
Dipole moment mu (Debye): 4.2079
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1131.1421
Zero-point vibrational energy (Hartree): 0.099294
Internal energy at 0 K (Hartree): -399.473761
Internal energy at 298.15 K (Hartree): -399.465904
Enthalpy at 298.15 K (Hartree): -399.46496
Free energy at 298.15 K (Hartree): -399.506358
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1503.8579489681
Atomization energy at 298.15 K (kcal/mol): -1511.3717417341
Atomization enthalpy at 298.15 K (kcal/mol): -1519.075669727
Atomization free energy at 298.15 K (kcal/mol): -1408.177259175