Molecule SMILES: N#CC1NCC2CC1C2
Rotational constants A, B, C (GHz): 2.98633, 1.45622, 1.29505
Dipole moment mu (Debye): 4.916
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1043.1451
Zero-point vibrational energy (Hartree): 0.163262
Internal energy at 0 K (Hartree): -382.067368
Internal energy at 298.15 K (Hartree): -382.059925
Enthalpy at 298.15 K (Hartree): -382.058981
Free energy at 298.15 K (Hartree): -382.099251
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1863.395505608
Atomization energy at 298.15 K (kcal/mol): -1875.61185082
Atomization enthalpy at 298.15 K (kcal/mol): -1886.280758838
Atomization free energy at 298.15 K (kcal/mol): -1733.787286712