Molecule SMILES: CC1N2CC1(C2)N1CC1
Rotational constants A, B, C (GHz): 2.78968, 1.44344, 1.16702
Dipole moment mu (Debye): 1.8724
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1143.2893
Zero-point vibrational energy (Hartree): 0.18343
Internal energy at 0 K (Hartree): -383.159897
Internal energy at 298.15 K (Hartree): -383.151596
Enthalpy at 298.15 K (Hartree): -383.150652
Free energy at 298.15 K (Hartree): -383.19287
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1921.115665955
Atomization energy at 298.15 K (kcal/mol): -1934.570713933
Atomization enthalpy at 298.15 K (kcal/mol): -1946.425613961
Atomization free energy at 298.15 K (kcal/mol): -1778.8204700971