Molecule SMILES: c1nc(c(o1)C=O)CO
Rotational constants A, B, C (GHz): 2.03449, 1.74146, 0.95416
Dipole moment mu (Debye): 2.821
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1137.6268
Zero-point vibrational energy (Hartree): 0.101116
Internal energy at 0 K (Hartree): -473.855532
Internal energy at 298.15 K (Hartree): -473.847564
Enthalpy at 298.15 K (Hartree): -473.84662
Free energy at 298.15 K (Hartree): -473.888743
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1470.0709818811
Atomization energy at 298.15 K (kcal/mol): -1477.51386613
Atomization enthalpy at 298.15 K (kcal/mol): -1485.217794123
Atomization free energy at 298.15 K (kcal/mol): -1374.26353527