Molecule SMILES: CN=c1c(=O)[nH]cco1
Rotational constants A, B, C (GHz): 2.6445, 1.62488, 1.01279
Dipole moment mu (Debye): 4.8747
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1113.7772
Zero-point vibrational energy (Hartree): 0.112705
Internal energy at 0 K (Hartree): -453.980408
Internal energy at 298.15 K (Hartree): -453.972103
Enthalpy at 298.15 K (Hartree): -453.971159
Free energy at 298.15 K (Hartree): -454.01446
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1536.1608572701
Atomization energy at 298.15 K (kcal/mol): -1544.28082373
Atomization enthalpy at 298.15 K (kcal/mol): -1552.577747728
Atomization free energy at 298.15 K (kcal/mol): -1434.143581595