Molecule SMILES: c1nc(c(n1C=O)O)N
Rotational constants A, B, C (GHz): 3.49929, 1.29219, 0.94844
Dipole moment mu (Debye): 3.0944
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1142.049
Zero-point vibrational energy (Hartree): 0.102045
Internal energy at 0 K (Hartree): -470.048927
Internal energy at 298.15 K (Hartree): -470.040835
Enthalpy at 298.15 K (Hartree): -470.03989
Free energy at 298.15 K (Hartree): -470.0816
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1430.552975097
Atomization energy at 298.15 K (kcal/mol): -1437.917420721
Atomization enthalpy at 298.15 K (kcal/mol): -1445.620721205
Atomization free energy at 298.15 K (kcal/mol): -1334.047738478