Molecule SMILES: c1(c(c(oc1N)N)O)N
Rotational constants A, B, C (GHz): 2.30235, 1.62124, 0.96161
Dipole moment mu (Debye): 0.9803
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.1649
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1164.874
Zero-point vibrational energy (Hartree): 0.124685
Internal energy at 0 K (Hartree): -471.210351
Internal energy at 298.15 K (Hartree): -471.200919
Enthalpy at 298.15 K (Hartree): -471.199975
Free energy at 298.15 K (Hartree): -471.243915
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1531.505367999
Atomization energy at 298.15 K (kcal/mol): -1539.806057051
Atomization enthalpy at 298.15 K (kcal/mol): -1548.695977054
Atomization free energy at 298.15 K (kcal/mol): -1422.188280127