Molecule SMILES: c1c(cn(n1)C=O)CO
Rotational constants A, B, C (GHz): 4.84346, 0.91006, 0.77691
Dipole moment mu (Debye): 3.5327
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1377.5301
Zero-point vibrational energy (Hartree): 0.113309
Internal energy at 0 K (Hartree): -453.969365
Internal energy at 298.15 K (Hartree): -453.961247
Enthalpy at 298.15 K (Hartree): -453.960303
Free energy at 298.15 K (Hartree): -454.002876
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -1529.231275383
Atomization energy at 298.15 K (kcal/mol): -1537.4685860261
Atomization enthalpy at 298.15 K (kcal/mol): -1545.7655100241
Atomization free energy at 298.15 K (kcal/mol): -1426.8745173391