Molecule SMILES: c1c([nH]cn1)OCC=O
Rotational constants A, B, C (GHz): 4.2087, 0.97871, 0.84501
Dipole moment mu (Debye): 4.3428
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1296.4965
Zero-point vibrational energy (Hartree): 0.112646
Internal energy at 0 K (Hartree): -453.967846
Internal energy at 298.15 K (Hartree): -453.959744
Enthalpy at 298.15 K (Hartree): -453.9588
Free energy at 298.15 K (Hartree): -454.001911
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1528.2780892121
Atomization energy at 298.15 K (kcal/mol): -1536.525439999
Atomization enthalpy at 298.15 K (kcal/mol): -1544.822363997
Atomization free energy at 298.15 K (kcal/mol): -1426.268971154