Molecule SMILES: Cc1c(c(co1)N)N
Rotational constants A, B, C (GHz): 3.36515, 1.96966, 1.25815
Dipole moment mu (Debye): 1.2843
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 941.4297
Zero-point vibrational energy (Hartree): 0.131225
Internal energy at 0 K (Hartree): -379.943813
Internal energy at 298.15 K (Hartree): -379.935454
Enthalpy at 298.15 K (Hartree): -379.93451
Free energy at 298.15 K (Hartree): -379.976303
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1553.378449212
Atomization energy at 298.15 K (kcal/mol): -1562.35308293
Atomization enthalpy at 298.15 K (kcal/mol): -1571.243630442
Atomization free energy at 298.15 K (kcal/mol): -1446.393184784