Molecule SMILES: Cc1c(c(cn1C)N)N
Rotational constants A, B, C (GHz): 2.42662, 1.50941, 0.94695
Dipole moment mu (Debye): 1.8948
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1257.5293
Zero-point vibrational energy (Hartree): 0.171174
Internal energy at 0 K (Hartree): -399.355807
Internal energy at 298.15 K (Hartree): -399.345457
Enthalpy at 298.15 K (Hartree): -399.344513
Free energy at 298.15 K (Hartree): -399.390914
Heat capacity at 298.15 K (cal/mol K): 37.473
Atomization energy at 0 K (kcal/mol): -1895.446782801
Atomization energy at 298.15 K (kcal/mol): -1906.726884585
Atomization enthalpy at 298.15 K (kcal/mol): -1917.988788608
Atomization free energy at 298.15 K (kcal/mol): -1760.868065116