Molecule SMILES: N#CC12CCC(CC1)N2
Rotational constants A, B, C (GHz): 3.17539, 1.43692, 1.27596
Dipole moment mu (Debye): 4.5728
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1046.6564
Zero-point vibrational energy (Hartree): 0.163755
Internal energy at 0 K (Hartree): -382.099852
Internal energy at 298.15 K (Hartree): -382.092541
Enthalpy at 298.15 K (Hartree): -382.091597
Free energy at 298.15 K (Hartree): -382.131472
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1883.779507964
Atomization energy at 298.15 K (kcal/mol): -1896.078684364
Atomization enthalpy at 298.15 K (kcal/mol): -1906.747592382
Atomization free energy at 298.15 K (kcal/mol): -1754.006254201