Molecule SMILES: C1CC11C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.29371, 1.60176, 1.45892
Dipole moment mu (Debye): 1.7105
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 989.5878
Zero-point vibrational energy (Hartree): 0.173491
Internal energy at 0 K (Hartree): -365.942239
Internal energy at 298.15 K (Hartree): -365.935291
Enthalpy at 298.15 K (Hartree): -365.934346
Free energy at 298.15 K (Hartree): -365.973276
Heat capacity at 298.15 K (cal/mol K): 29.081
Atomization energy at 0 K (kcal/mol): -1933.480103291
Atomization energy at 298.15 K (kcal/mol): -1946.8962457111
Atomization enthalpy at 298.15 K (kcal/mol): -1958.157522225
Atomization free energy at 298.15 K (kcal/mol): -1796.9636378141