Molecule SMILES: c1(c(c(oc1N)O)N)N
Rotational constants A, B, C (GHz): 2.27199, 1.63812, 0.96141
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1162.845
Zero-point vibrational energy (Hartree): 0.124608
Internal energy at 0 K (Hartree): -471.211891
Internal energy at 298.15 K (Hartree): -471.202341
Enthalpy at 298.15 K (Hartree): -471.201396
Free energy at 298.15 K (Hartree): -471.245723
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -1532.471731859
Atomization energy at 298.15 K (kcal/mol): -1540.698374849
Atomization enthalpy at 298.15 K (kcal/mol): -1549.587667343
Atomization free energy at 298.15 K (kcal/mol): -1423.322816399