Molecule SMILES: C1Oc2c(nc([nH]2)O)O1
Rotational constants A, B, C (GHz): 5.09291, 1.30439, 1.05295
Dipole moment mu (Debye): 2.0436
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1033.7018
Zero-point vibrational energy (Hartree): 0.091437
Internal energy at 0 K (Hartree): -489.873222
Internal energy at 298.15 K (Hartree): -489.866403
Enthalpy at 298.15 K (Hartree): -489.865459
Free energy at 298.15 K (Hartree): -489.904313
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1332.567444747
Atomization energy at 298.15 K (kcal/mol): -1339.842156584
Atomization enthalpy at 298.15 K (kcal/mol): -1346.953088572
Atomization free energy at 298.15 K (kcal/mol): -1241.807053023