Molecule SMILES: c1cn(nc1O)CC=O
Rotational constants A, B, C (GHz): 4.21682, 0.92159, 0.79799
Dipole moment mu (Debye): 1.9883
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1358.4819
Zero-point vibrational energy (Hartree): 0.112361
Internal energy at 0 K (Hartree): -453.968723
Internal energy at 298.15 K (Hartree): -453.960436
Enthalpy at 298.15 K (Hartree): -453.959492
Free energy at 298.15 K (Hartree): -454.00354
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1528.828414605
Atomization energy at 298.15 K (kcal/mol): -1536.9596762271
Atomization enthalpy at 298.15 K (kcal/mol): -1545.256600225
Atomization free energy at 298.15 K (kcal/mol): -1427.291183315