Molecule SMILES: C(c1c(c(no1)N)N)N
Rotational constants A, B, C (GHz): 3.00264, 1.30978, 0.93977
Dipole moment mu (Debye): 3.2441
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1215.0331
Zero-point vibrational energy (Hartree): 0.138361
Internal energy at 0 K (Hartree): -451.309518
Internal energy at 298.15 K (Hartree): -451.300689
Enthalpy at 298.15 K (Hartree): -451.299745
Free energy at 298.15 K (Hartree): -451.342825
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1581.462614507
Atomization energy at 298.15 K (kcal/mol): -1591.03024423
Atomization enthalpy at 298.15 K (kcal/mol): -1600.513160238
Atomization free energy at 298.15 K (kcal/mol): -1465.246692689