Molecule SMILES: c1c(c(oc1N)O)O
Rotational constants A, B, C (GHz): 3.67779, 1.79209, 1.21111
Dipole moment mu (Debye): 2.6128
Isotropic polarizability alpha (Bohr^3): 57.68
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 915.5449
Zero-point vibrational energy (Hartree): 0.094434
Internal energy at 0 K (Hartree): -435.744657
Internal energy at 298.15 K (Hartree): -435.736564
Enthalpy at 298.15 K (Hartree): -435.73562
Free energy at 298.15 K (Hartree): -435.776878
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1304.3439724541
Atomization energy at 298.15 K (kcal/mol): -1310.819237825
Atomization enthalpy at 298.15 K (kcal/mol): -1317.930797322
Atomization free energy at 298.15 K (kcal/mol): -1217.042410338