Molecule SMILES: c1(c(c([nH]c1N)N)O)O
Rotational constants A, B, C (GHz): 2.31306, 1.5752, 0.94722
Dipole moment mu (Debye): 1.09
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1174.3922
Zero-point vibrational energy (Hartree): 0.124233
Internal energy at 0 K (Hartree): -471.209865
Internal energy at 298.15 K (Hartree): -471.200043
Enthalpy at 298.15 K (Hartree): -471.199099
Free energy at 298.15 K (Hartree): -471.243909
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1531.200398625
Atomization energy at 298.15 K (kcal/mol): -1539.256359167
Atomization enthalpy at 298.15 K (kcal/mol): -1548.14627917
Atomization free energy at 298.15 K (kcal/mol): -1422.184515073