Molecule SMILES: N#CC12CC(C1)(N2)C#N
Rotational constants A, B, C (GHz): 6.25332, 0.9423, 0.94157
Dipole moment mu (Debye): 1.9045
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1198.7038
Zero-point vibrational energy (Hartree): 0.102363
Internal energy at 0 K (Hartree): -395.679396
Internal energy at 298.15 K (Hartree): -395.672012
Enthalpy at 298.15 K (Hartree): -395.671068
Free energy at 298.15 K (Hartree): -395.71141
Heat capacity at 298.15 K (cal/mol K): 27.679
Atomization energy at 0 K (kcal/mol): -1472.020652344
Atomization energy at 298.15 K (kcal/mol): -1479.830629358
Atomization enthalpy at 298.15 K (kcal/mol): -1487.534557351
Atomization free energy at 298.15 K (kcal/mol): -1375.613934638