Molecule SMILES: CC1N2CC2(C)C11CN1
Rotational constants A, B, C (GHz): 2.03168, 1.79821, 1.31325
Dipole moment mu (Debye): 1.1452
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1101.433
Zero-point vibrational energy (Hartree): 0.182091
Internal energy at 0 K (Hartree): -383.207368
Internal energy at 298.15 K (Hartree): -383.198443
Enthalpy at 298.15 K (Hartree): -383.197499
Free energy at 298.15 K (Hartree): -383.24041
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1950.904145694
Atomization energy at 298.15 K (kcal/mol): -1963.9676280561
Atomization enthalpy at 298.15 K (kcal/mol): -1975.822528084
Atomization free energy at 298.15 K (kcal/mol): -1808.652247957