Molecule SMILES: c1nc(nc(n1)O)CO
Rotational constants A, B, C (GHz): 2.98585, 1.39817, 0.95789
Dipole moment mu (Debye): 0.7658
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1132.4705
Zero-point vibrational energy (Hartree): 0.102823
Internal energy at 0 K (Hartree): -470.067354
Internal energy at 298.15 K (Hartree): -470.059762
Enthalpy at 298.15 K (Hartree): -470.058817
Free energy at 298.15 K (Hartree): -470.100122
Heat capacity at 298.15 K (cal/mol K): 27.471
Atomization energy at 0 K (kcal/mol): -1442.1160834401
Atomization energy at 298.15 K (kcal/mol): -1449.794283564
Atomization enthalpy at 298.15 K (kcal/mol): -1457.497584048
Atomization free energy at 298.15 K (kcal/mol): -1345.670460176