Molecule SMILES: c1cc(n(c1)C=O)CO
Rotational constants A, B, C (GHz): 2.66001, 1.33307, 0.89299
Dipole moment mu (Debye): 2.8898
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1226.2504
Zero-point vibrational energy (Hartree): 0.124637
Internal energy at 0 K (Hartree): -437.929785
Internal energy at 298.15 K (Hartree): -437.921357
Enthalpy at 298.15 K (Hartree): -437.920412
Free energy at 298.15 K (Hartree): -437.963386
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1652.9986405071
Atomization energy at 298.15 K (kcal/mol): -1661.9306036131
Atomization enthalpy at 298.15 K (kcal/mol): -1670.819896107
Atomization free energy at 298.15 K (kcal/mol): -1544.3209843061