Molecule SMILES: CNc1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 2.36041, 1.42732, 0.90978
Dipole moment mu (Debye): 1.8066
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1258.9962
Zero-point vibrational energy (Hartree): 0.137553
Internal energy at 0 K (Hartree): -451.351165
Internal energy at 298.15 K (Hartree): -451.342032
Enthalpy at 298.15 K (Hartree): -451.341087
Free energy at 298.15 K (Hartree): -451.384906
Heat capacity at 298.15 K (cal/mol K): 33.749
Atomization energy at 0 K (kcal/mol): -1607.59648183
Atomization energy at 298.15 K (kcal/mol): -1616.973348817
Atomization enthalpy at 298.15 K (kcal/mol): -1626.455637316
Atomization free energy at 298.15 K (kcal/mol): -1491.652898918