Molecule SMILES: CN1CC11C2C3CN2C13
Rotational constants A, B, C (GHz): 4.3387, 1.28644, 1.16975
Dipole moment mu (Debye): 1.5161
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1106.8879
Zero-point vibrational energy (Hartree): 0.159476
Internal energy at 0 K (Hartree): -381.925391
Internal energy at 298.15 K (Hartree): -381.917908
Enthalpy at 298.15 K (Hartree): -381.916964
Free energy at 298.15 K (Hartree): -381.957133
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1774.303660315
Atomization energy at 298.15 K (kcal/mol): -1786.4949051671
Atomization enthalpy at 298.15 K (kcal/mol): -1797.163813185
Atomization free energy at 298.15 K (kcal/mol): -1644.60696265