Molecule SMILES: CN1CC1C1CN1C
Rotational constants A, B, C (GHz): 4.239, 1.3055, 1.1053
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1134.8413
Zero-point vibrational energy (Hartree): 0.176262
Internal energy at 0 K (Hartree): -345.111581
Internal energy at 298.15 K (Hartree): -345.102847
Enthalpy at 298.15 K (Hartree): -345.101903
Free energy at 298.15 K (Hartree): -345.145233
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1794.644992059
Atomization energy at 298.15 K (kcal/mol): -1806.939148387
Atomization enthalpy at 298.15 K (kcal/mol): -1818.201679919
Atomization free energy at 298.15 K (kcal/mol): -1661.902993217