Molecule SMILES: c1nc(nc(n1)O)O
Rotational constants A, B, C (GHz): 4.15023, 2.06758, 1.38006
Dipole moment mu (Debye): 2.7202
Isotropic polarizability alpha (Bohr^3): 53.79
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 791.4893
Zero-point vibrational energy (Hartree): 0.075665
Internal energy at 0 K (Hartree): -430.799201
Internal energy at 298.15 K (Hartree): -430.793428
Enthalpy at 298.15 K (Hartree): -430.792483
Free energy at 298.15 K (Hartree): -430.829182
Heat capacity at 298.15 K (cal/mol K): 21.71
Atomization energy at 0 K (kcal/mol): -1178.038333425
Atomization energy at 298.15 K (kcal/mol): -1184.191686679
Atomization enthalpy at 298.15 K (kcal/mol): -1190.116626657
Atomization free energy at 298.15 K (kcal/mol): -1102.341922755