Molecule SMILES: CN1CC1C12CCC1N2
Rotational constants A, B, C (GHz): 3.46193, 1.21699, 1.06428
Dipole moment mu (Debye): 2.0794
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1215.6495
Zero-point vibrational energy (Hartree): 0.183462
Internal energy at 0 K (Hartree): -383.191615
Internal energy at 298.15 K (Hartree): -383.183123
Enthalpy at 298.15 K (Hartree): -383.182179
Free energy at 298.15 K (Hartree): -383.224807
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1941.018996417
Atomization energy at 298.15 K (kcal/mol): -1954.3541901761
Atomization enthalpy at 298.15 K (kcal/mol): -1966.209090204
Atomization free energy at 298.15 K (kcal/mol): -1798.86122503