Molecule SMILES: Cn1c(ccn1)N
Rotational constants A, B, C (GHz): 4.00095, 3.37567, 1.85959
Dipole moment mu (Debye): 3.2814
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 664.5971
Zero-point vibrational energy (Hartree): 0.115625
Internal energy at 0 K (Hartree): -320.774349
Internal energy at 298.15 K (Hartree): -320.767547
Enthalpy at 298.15 K (Hartree): -320.766603
Free energy at 298.15 K (Hartree): -320.80501
Heat capacity at 298.15 K (cal/mol K): 24.464
Atomization energy at 0 K (kcal/mol): -1338.957996403
Atomization energy at 298.15 K (kcal/mol): -1347.131928637
Atomization enthalpy at 298.15 K (kcal/mol): -1354.837111648
Atomization free energy at 298.15 K (kcal/mol): -1246.585534058