Molecule SMILES: N#CC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.27347, 1.7364, 1.18309
Dipole moment mu (Debye): 3.5431
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1018.0264
Zero-point vibrational energy (Hartree): 0.101488
Internal energy at 0 K (Hartree): -395.691925
Internal energy at 298.15 K (Hartree): -395.684302
Enthalpy at 298.15 K (Hartree): -395.683357
Free energy at 298.15 K (Hartree): -395.724217
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1479.882712605
Atomization energy at 298.15 K (kcal/mol): -1487.542714968
Atomization enthalpy at 298.15 K (kcal/mol): -1495.246015452
Atomization free energy at 298.15 K (kcal/mol): -1383.650442401