Molecule SMILES: N#CC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 2.24833, 1.7732, 1.19911
Dipole moment mu (Debye): 4.8789
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1012.983
Zero-point vibrational energy (Hartree): 0.101272
Internal energy at 0 K (Hartree): -395.688265
Internal energy at 298.15 K (Hartree): -395.680584
Enthalpy at 298.15 K (Hartree): -395.67964
Free energy at 298.15 K (Hartree): -395.720569
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1477.586029665
Atomization energy at 298.15 K (kcal/mol): -1485.2096365061
Atomization enthalpy at 298.15 K (kcal/mol): -1492.913564499
Atomization free energy at 298.15 K (kcal/mol): -1381.361289569