Molecule SMILES: Cc1coc(c1N)C=O
Rotational constants A, B, C (GHz): 3.37331, 1.22216, 0.90284
Dipole moment mu (Debye): 5.8502
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1236.8803
Zero-point vibrational energy (Hartree): 0.124016
Internal energy at 0 K (Hartree): -437.931132
Internal energy at 298.15 K (Hartree): -437.922474
Enthalpy at 298.15 K (Hartree): -437.92153
Free energy at 298.15 K (Hartree): -437.964343
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1653.8438951301
Atomization energy at 298.15 K (kcal/mol): -1662.6315311661
Atomization enthalpy at 298.15 K (kcal/mol): -1671.521451169
Atomization free energy at 298.15 K (kcal/mol): -1544.921510419