Molecule SMILES: N#CC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 6.17445, 0.92191, 0.92187
Dipole moment mu (Debye): 0.0019
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.3244
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1231.7203
Zero-point vibrational energy (Hartree): 0.114239
Internal energy at 0 K (Hartree): -379.652726
Internal energy at 298.15 K (Hartree): -379.645276
Enthalpy at 298.15 K (Hartree): -379.644331
Free energy at 298.15 K (Hartree): -379.684781
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1603.889158658
Atomization energy at 298.15 K (kcal/mol): -1612.5469003311
Atomization enthalpy at 298.15 K (kcal/mol): -1620.84319682
Atomization free energy at 298.15 K (kcal/mol): -1501.130794854