Molecule SMILES: NC(=O)C(CC#N)C=O
Rotational constants A, B, C (GHz): 2.52728, 1.14656, 0.82518
Dipole moment mu (Debye): 2.9745
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1302.8426
Zero-point vibrational energy (Hartree): 0.110915
Internal energy at 0 K (Hartree): -454.003382
Internal energy at 298.15 K (Hartree): -453.994115
Enthalpy at 298.15 K (Hartree): -453.993171
Free energy at 298.15 K (Hartree): -454.0386
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1550.577249036
Atomization energy at 298.15 K (kcal/mol): -1558.093551838
Atomization enthalpy at 298.15 K (kcal/mol): -1566.390475836
Atomization free energy at 298.15 K (kcal/mol): -1449.291648855