Molecule SMILES: OC(C=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.63543, 0.875, 0.80653
Dipole moment mu (Debye): 4.0717
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1371.834
Zero-point vibrational energy (Hartree): 0.097467
Internal energy at 0 K (Hartree): -473.851909
Internal energy at 298.15 K (Hartree): -473.84278
Enthalpy at 298.15 K (Hartree): -473.841835
Free energy at 298.15 K (Hartree): -473.887155
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1467.7975167741
Atomization energy at 298.15 K (kcal/mol): -1474.511863074
Atomization enthalpy at 298.15 K (kcal/mol): -1482.215163558
Atomization free energy at 298.15 K (kcal/mol): -1373.267050978