Molecule SMILES: CN1CC11CC2NC12
Rotational constants A, B, C (GHz): 4.22721, 1.62397, 1.57278
Dipole moment mu (Debye): 2.0674
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 903.6532
Zero-point vibrational energy (Hartree): 0.154337
Internal energy at 0 K (Hartree): -343.89858
Internal energy at 298.15 K (Hartree): -343.891308
Enthalpy at 298.15 K (Hartree): -343.890364
Free energy at 298.15 K (Hartree): -343.929788
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1661.327567464
Atomization energy at 298.15 K (kcal/mol): -1672.762036462
Atomization enthalpy at 298.15 K (kcal/mol): -1682.838575984
Atomization free energy at 298.15 K (kcal/mol): -1540.422898398