Molecule SMILES: C1CC23C4CCC2C4N13
Rotational constants A, B, C (GHz): 3.7775, 1.53487, 1.47117
Dipole moment mu (Debye): 1.4191
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 985.8066
Zero-point vibrational energy (Hartree): 0.173488
Internal energy at 0 K (Hartree): -365.897167
Internal energy at 298.15 K (Hartree): -365.890584
Enthalpy at 298.15 K (Hartree): -365.88964
Free energy at 298.15 K (Hartree): -365.92764
Heat capacity at 298.15 K (cal/mol K): 28.565
Atomization energy at 0 K (kcal/mol): -1905.1970176431
Atomization energy at 298.15 K (kcal/mol): -1918.8422008481
Atomization enthalpy at 298.15 K (kcal/mol): -1930.104104871
Atomization free energy at 298.15 K (kcal/mol): -1768.3266370901