Molecule SMILES: c1(nc(nc(n1)O)O)N
Rotational constants A, B, C (GHz): 2.05458, 2.01863, 1.01822
Dipole moment mu (Debye): 0.0062
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1058.8594
Zero-point vibrational energy (Hartree): 0.092156
Internal energy at 0 K (Hartree): -486.168793
Internal energy at 298.15 K (Hartree): -486.161164
Enthalpy at 298.15 K (Hartree): -486.16022
Free energy at 298.15 K (Hartree): -486.201791
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1357.165797547
Atomization energy at 298.15 K (kcal/mol): -1363.931599585
Atomization enthalpy at 298.15 K (kcal/mol): -1371.042531573
Atomization free energy at 298.15 K (kcal/mol): -1267.24187532