Molecule SMILES: CN1C2CCC3(CC3)C12
Rotational constants A, B, C (GHz): 2.61977, 1.51537, 1.30902
Dipole moment mu (Debye): 1.2489
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1105.4638
Zero-point vibrational energy (Hartree): 0.195579
Internal energy at 0 K (Hartree): -367.179864
Internal energy at 298.15 K (Hartree): -367.171398
Enthalpy at 298.15 K (Hartree): -367.170453
Free energy at 298.15 K (Hartree): -367.212819
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -2082.249309502
Atomization energy at 298.15 K (kcal/mol): -2096.4899987481
Atomization enthalpy at 298.15 K (kcal/mol): -2108.937267272
Atomization free energy at 298.15 K (kcal/mol): -1933.565444515