Molecule SMILES: Cc1c(nccn1)N
Rotational constants A, B, C (GHz): 3.26876, 2.39955, 1.39722
Dipole moment mu (Debye): 2.0492
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 852.2672
Zero-point vibrational energy (Hartree): 0.121162
Internal energy at 0 K (Hartree): -358.907908
Internal energy at 298.15 K (Hartree): -358.900913
Enthalpy at 298.15 K (Hartree): -358.899969
Free energy at 298.15 K (Hartree): -358.938745
Heat capacity at 298.15 K (cal/mol K): 26.93
Atomization energy at 0 K (kcal/mol): -1518.919419986
Atomization energy at 298.15 K (kcal/mol): -1527.861423236
Atomization enthalpy at 298.15 K (kcal/mol): -1536.158974743
Atomization free energy at 298.15 K (kcal/mol): -1417.53028082