Molecule SMILES: OC1=CC(=N)C=C(O)O1
Rotational constants A, B, C (GHz): 2.04988, 1.82218, 0.96467
Dipole moment mu (Debye): 5.5095
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1121.927
Zero-point vibrational energy (Hartree): 0.100986
Internal energy at 0 K (Hartree): -473.856104
Internal energy at 298.15 K (Hartree): -473.848161
Enthalpy at 298.15 K (Hartree): -473.847217
Free energy at 298.15 K (Hartree): -473.888459
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1470.4299170291
Atomization energy at 298.15 K (kcal/mol): -1477.888489003
Atomization enthalpy at 298.15 K (kcal/mol): -1485.592416996
Atomization free energy at 298.15 K (kcal/mol): -1374.0853227141