Molecule SMILES: CN1C2C3(C)NC2(C)C13
Rotational constants A, B, C (GHz): 2.32454, 1.81966, 1.18355
Dipole moment mu (Debye): 1.3175
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1123.1904
Zero-point vibrational energy (Hartree): 0.180967
Internal energy at 0 K (Hartree): -383.164517
Internal energy at 298.15 K (Hartree): -383.155534
Enthalpy at 298.15 K (Hartree): -383.154589
Free energy at 298.15 K (Hartree): -383.197423
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1924.014757535
Atomization energy at 298.15 K (kcal/mol): -1937.041844375
Atomization enthalpy at 298.15 K (kcal/mol): -1948.896116894
Atomization free energy at 298.15 K (kcal/mol): -1781.677518574