Molecule SMILES: c1c(c(nc(n1)O)N)N
Rotational constants A, B, C (GHz): 3.25176, 1.42567, 0.99459
Dipole moment mu (Debye): 3.4601
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1113.3625
Zero-point vibrational energy (Hartree): 0.1162
Internal energy at 0 K (Hartree): -450.201889
Internal energy at 298.15 K (Hartree): -450.194243
Enthalpy at 298.15 K (Hartree): -450.193299
Free energy at 298.15 K (Hartree): -450.23368
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1514.26706826
Atomization energy at 298.15 K (kcal/mol): -1522.799935642
Atomization enthalpy at 298.15 K (kcal/mol): -1531.09685964
Atomization free energy at 298.15 K (kcal/mol): -1410.47080457