Molecule SMILES: Cc1c(c(oc1N)O)O
Rotational constants A, B, C (GHz): 2.28477, 1.61224, 0.95775
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1172.8407
Zero-point vibrational energy (Hartree): 0.122534
Internal energy at 0 K (Hartree): -475.04211
Internal energy at 298.15 K (Hartree): -475.032564
Enthalpy at 298.15 K (Hartree): -475.03162
Free energy at 298.15 K (Hartree): -475.076096
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1586.807736169
Atomization energy at 298.15 K (kcal/mol): -1595.037516704
Atomization enthalpy at 298.15 K (kcal/mol): -1603.927436707
Atomization free energy at 298.15 K (kcal/mol): -1478.115647261