Molecule SMILES: c1c(cn(n1)CC=O)O
Rotational constants A, B, C (GHz): 4.69562, 0.85969, 0.7819
Dipole moment mu (Debye): 2.3076
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1394.6152
Zero-point vibrational energy (Hartree): 0.111958
Internal energy at 0 K (Hartree): -453.957069
Internal energy at 298.15 K (Hartree): -453.948583
Enthalpy at 298.15 K (Hartree): -453.947639
Free energy at 298.15 K (Hartree): -453.991803
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1521.515424719
Atomization energy at 298.15 K (kcal/mol): -1529.52181205
Atomization enthalpy at 298.15 K (kcal/mol): -1537.818736048
Atomization free energy at 298.15 K (kcal/mol): -1419.9261101821