Molecule SMILES: N#CC1CCC2(CC2)N1
Rotational constants A, B, C (GHz): 3.55126, 1.12911, 1.03442
Dipole moment mu (Debye): 3.2922
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1211.2847
Zero-point vibrational energy (Hartree): 0.161194
Internal energy at 0 K (Hartree): -382.073252
Internal energy at 298.15 K (Hartree): -382.065003
Enthalpy at 298.15 K (Hartree): -382.064059
Free energy at 298.15 K (Hartree): -382.107039
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1867.0877685641
Atomization energy at 298.15 K (kcal/mol): -1878.7983415221
Atomization enthalpy at 298.15 K (kcal/mol): -1889.46724954
Atomization free energy at 298.15 K (kcal/mol): -1738.674326804