Molecule SMILES: c1c(nc(n1C=O)O)N
Rotational constants A, B, C (GHz): 4.07225, 1.24692, 0.95544
Dipole moment mu (Debye): 4.002
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1135.5118
Zero-point vibrational energy (Hartree): 0.102298
Internal energy at 0 K (Hartree): -470.06667
Internal energy at 298.15 K (Hartree): -470.059018
Enthalpy at 298.15 K (Hartree): -470.058074
Free energy at 298.15 K (Hartree): -470.098588
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1441.686867284
Atomization energy at 298.15 K (kcal/mol): -1449.327416868
Atomization enthalpy at 298.15 K (kcal/mol): -1457.031344861
Atomization free energy at 298.15 K (kcal/mol): -1344.70786137