Molecule SMILES: CCn1cnc(c1C)N
Rotational constants A, B, C (GHz): 2.90741, 1.26812, 0.96426
Dipole moment mu (Debye): 3.2878
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1274.2558
Zero-point vibrational energy (Hartree): 0.171887
Internal energy at 0 K (Hartree): -399.376453
Internal energy at 298.15 K (Hartree): -399.366753
Enthalpy at 298.15 K (Hartree): -399.365809
Free energy at 298.15 K (Hartree): -399.411051
Heat capacity at 298.15 K (cal/mol K): 35.25
Atomization energy at 0 K (kcal/mol): -1908.402333615
Atomization energy at 298.15 K (kcal/mol): -1920.090316249
Atomization enthalpy at 298.15 K (kcal/mol): -1931.352220272
Atomization free energy at 298.15 K (kcal/mol): -1773.504213849