Molecule SMILES: N#CC12CC(C1)(O2)C#N
Rotational constants A, B, C (GHz): 6.24379, 0.96164, 0.96095
Dipole moment mu (Debye): 2.8674
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2936
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1170.6301
Zero-point vibrational energy (Hartree): 0.088896
Internal energy at 0 K (Hartree): -415.551869
Internal energy at 298.15 K (Hartree): -415.54448
Enthalpy at 298.15 K (Hartree): -415.543536
Free energy at 298.15 K (Hartree): -415.583884
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1404.2672505961
Atomization energy at 298.15 K (kcal/mol): -1411.1855373211
Atomization enthalpy at 298.15 K (kcal/mol): -1418.296469309
Atomization free energy at 298.15 K (kcal/mol): -1314.598724532