Molecule SMILES: c1c(c(n[nH]1)C=O)CO
Rotational constants A, B, C (GHz): 2.69513, 1.25674, 0.86169
Dipole moment mu (Debye): 5.0944
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1247.8102
Zero-point vibrational energy (Hartree): 0.113186
Internal energy at 0 K (Hartree): -453.962552
Internal energy at 298.15 K (Hartree): -453.954139
Enthalpy at 298.15 K (Hartree): -453.953194
Free energy at 298.15 K (Hartree): -453.996502
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1524.956056566
Atomization energy at 298.15 K (kcal/mol): -1533.008252054
Atomization enthalpy at 298.15 K (kcal/mol): -1541.3045485431
Atomization free energy at 298.15 K (kcal/mol): -1422.874774973