Molecule SMILES: c1(c(n[nH]c1O)N)N
Rotational constants A, B, C (GHz): 3.37233, 2.05466, 1.288
Dipole moment mu (Debye): 2.3132
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 880.4234
Zero-point vibrational energy (Hartree): 0.109642
Internal energy at 0 K (Hartree): -412.048387
Internal energy at 298.15 K (Hartree): -412.040655
Enthalpy at 298.15 K (Hartree): -412.039711
Free energy at 298.15 K (Hartree): -412.079838
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1321.79123269
Atomization energy at 298.15 K (kcal/mol): -1329.380954045
Atomization enthalpy at 298.15 K (kcal/mol): -1337.085509547
Atomization free energy at 298.15 K (kcal/mol): -1226.908734345