Molecule SMILES: c1nn2c(nnc2o1)O
Rotational constants A, B, C (GHz): 3.69617, 1.79191, 1.20683
Dipole moment mu (Debye): 3.1822
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 891.4097
Zero-point vibrational energy (Hartree): 0.068393
Internal energy at 0 K (Hartree): -484.84183
Internal energy at 298.15 K (Hartree): -484.835767
Enthalpy at 298.15 K (Hartree): -484.834823
Free energy at 298.15 K (Hartree): -484.872329
Heat capacity at 298.15 K (cal/mol K): 22.966
Atomization energy at 0 K (kcal/mol): -1152.336192294
Atomization energy at 298.15 K (kcal/mol): -1158.307567938
Atomization enthalpy at 298.15 K (kcal/mol): -1164.232507916
Atomization free energy at 298.15 K (kcal/mol): -1074.215086848