Molecule SMILES: c1nc(c(o1)C=O)O
Rotational constants A, B, C (GHz): 3.71962, 1.92532, 1.26865
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 57.38
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 850.1556
Zero-point vibrational energy (Hartree): 0.072904
Internal energy at 0 K (Hartree): -434.578414
Internal energy at 298.15 K (Hartree): -434.571998
Enthalpy at 298.15 K (Hartree): -434.571053
Free energy at 298.15 K (Hartree): -434.609257
Heat capacity at 298.15 K (cal/mol K): 22.908
Atomization energy at 0 K (kcal/mol): -1200.3676136811
Atomization energy at 298.15 K (kcal/mol): -1206.118106157
Atomization enthalpy at 298.15 K (kcal/mol): -1212.043046135
Atomization free energy at 298.15 K (kcal/mol): -1125.572305935