Molecule SMILES: c1c(n2c(n1)ocn2)N
Rotational constants A, B, C (GHz): 3.45892, 1.78601, 1.18535
Dipole moment mu (Debye): 3.2569
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 940.0788
Zero-point vibrational energy (Hartree): 0.09252
Internal energy at 0 K (Hartree): -448.928938
Internal energy at 298.15 K (Hartree): -448.922263
Enthalpy at 298.15 K (Hartree): -448.921318
Free energy at 298.15 K (Hartree): -448.960111
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1343.330479115
Atomization energy at 298.15 K (kcal/mol): -1350.695552248
Atomization enthalpy at 298.15 K (kcal/mol): -1357.805856727
Atomization free energy at 298.15 K (kcal/mol): -1252.517376635