Molecule SMILES: Cc1nc(nc(n1)O)O
Rotational constants A, B, C (GHz): 2.04556, 1.94888, 1.00419
Dipole moment mu (Debye): 1.9068
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1101.6558
Zero-point vibrational energy (Hartree): 0.102631
Internal energy at 0 K (Hartree): -470.100388
Internal energy at 298.15 K (Hartree): -470.092699
Enthalpy at 298.15 K (Hartree): -470.091755
Free energy at 298.15 K (Hartree): -470.134034
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1462.845215746
Atomization energy at 298.15 K (kcal/mol): -1470.462547497
Atomization enthalpy at 298.15 K (kcal/mol): -1478.16647549
Atomization free energy at 298.15 K (kcal/mol): -1366.950545384