Molecule SMILES: C1CC11C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.12852, 1.70807, 1.66466
Dipole moment mu (Debye): 1.5742
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 935.5425
Zero-point vibrational energy (Hartree): 0.174667
Internal energy at 0 K (Hartree): -365.997568
Internal energy at 298.15 K (Hartree): -365.990987
Enthalpy at 298.15 K (Hartree): -365.990043
Free energy at 298.15 K (Hartree): -366.028078
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1968.1995487521
Atomization energy at 298.15 K (kcal/mol): -1981.8459869751
Atomization enthalpy at 298.15 K (kcal/mol): -1993.107890998
Atomization free energy at 298.15 K (kcal/mol): -1831.3523860321