Molecule SMILES: C1CC11C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.77536, 1.66767, 1.54208
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 916.4961
Zero-point vibrational energy (Hartree): 0.149977
Internal energy at 0 K (Hartree): -364.733576
Internal energy at 298.15 K (Hartree): -364.727278
Enthalpy at 298.15 K (Hartree): -364.726334
Free energy at 298.15 K (Hartree): -364.763922
Heat capacity at 298.15 K (cal/mol K): 27.068
Atomization energy at 0 K (kcal/mol): -1802.8848127381
Atomization energy at 298.15 K (kcal/mol): -1814.9317305201
Atomization enthalpy at 298.15 K (kcal/mol): -1825.007642533
Atomization free energy at 298.15 K (kcal/mol): -1679.3057003141