Molecule SMILES: c1c(c(ncn1)O)O
Rotational constants A, B, C (GHz): 3.47763, 2.40331, 1.42117
Dipole moment mu (Debye): 2.5582
Isotropic polarizability alpha (Bohr^3): 58.75
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 784.3253
Zero-point vibrational energy (Hartree): 0.086312
Internal energy at 0 K (Hartree): -414.722507
Internal energy at 298.15 K (Hartree): -414.716309
Enthalpy at 298.15 K (Hartree): -414.715365
Free energy at 298.15 K (Hartree): -414.752657
Heat capacity at 298.15 K (cal/mol K): 23.727
Atomization energy at 0 K (kcal/mol): -1278.516329523
Atomization energy at 298.15 K (kcal/mol): -1285.292171705
Atomization enthalpy at 298.15 K (kcal/mol): -1291.810735197
Atomization free energy at 298.15 K (kcal/mol): -1196.548593907