Molecule SMILES: CC1N2CC2(C)C11CC1
Rotational constants A, B, C (GHz): 2.01292, 1.78675, 1.30983
Dipole moment mu (Debye): 1.4448
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1122.3457
Zero-point vibrational energy (Hartree): 0.193308
Internal energy at 0 K (Hartree): -367.165126
Internal energy at 298.15 K (Hartree): -367.156091
Enthalpy at 298.15 K (Hartree): -367.155147
Free energy at 298.15 K (Hartree): -367.198154
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -2073.00108186
Atomization energy at 298.15 K (kcal/mol): -2086.8847184851
Atomization enthalpy at 298.15 K (kcal/mol): -2099.332614518
Atomization free energy at 298.15 K (kcal/mol): -1924.36302503