Molecule SMILES: C1CC11CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.37439, 1.56608, 1.45634
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 989.0292
Zero-point vibrational energy (Hartree): 0.17383
Internal energy at 0 K (Hartree): -365.960619
Internal energy at 298.15 K (Hartree): -365.953742
Enthalpy at 298.15 K (Hartree): -365.952797
Free energy at 298.15 K (Hartree): -365.991574
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1945.0137187111
Atomization energy at 298.15 K (kcal/mol): -1958.4744142701
Atomization enthalpy at 298.15 K (kcal/mol): -1969.735690784
Atomization free energy at 298.15 K (kcal/mol): -1808.4457974961