Molecule SMILES: C#CC12CC(C1)(O2)C#N
Rotational constants A, B, C (GHz): 6.2567, 0.95989, 0.95903
Dipole moment mu (Debye): 4.6284
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1197.8451
Zero-point vibrational energy (Hartree): 0.099283
Internal energy at 0 K (Hartree): -399.451797
Internal energy at 298.15 K (Hartree): -399.44407
Enthalpy at 298.15 K (Hartree): -399.443126
Free energy at 298.15 K (Hartree): -399.483977
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1490.0753412921
Atomization energy at 298.15 K (kcal/mol): -1497.6707102281
Atomization enthalpy at 298.15 K (kcal/mol): -1505.374638221
Atomization free energy at 298.15 K (kcal/mol): -1394.1329802461