Molecule SMILES: c1c(oc(nc1=O)N)N
Rotational constants A, B, C (GHz): 2.09401, 1.88082, 0.99221
Dipole moment mu (Debye): 7.2121
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1101.7359
Zero-point vibrational energy (Hartree): 0.10248
Internal energy at 0 K (Hartree): -470.072031
Internal energy at 298.15 K (Hartree): -470.064152
Enthalpy at 298.15 K (Hartree): -470.063207
Free energy at 298.15 K (Hartree): -470.104248
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1445.050943033
Atomization energy at 298.15 K (kcal/mol): -1452.549048074
Atomization enthalpy at 298.15 K (kcal/mol): -1460.252348558
Atomization free energy at 298.15 K (kcal/mol): -1348.25956231