Molecule SMILES: CC(O)(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.00585, 1.61745, 1.18504
Dipole moment mu (Debye): 2.6336
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.1161
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1057.6602
Zero-point vibrational energy (Hartree): 0.096231
Internal energy at 0 K (Hartree): -473.842611
Internal energy at 298.15 K (Hartree): -473.833031
Enthalpy at 298.15 K (Hartree): -473.832087
Free energy at 298.15 K (Hartree): -473.877527
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1461.9629380921
Atomization energy at 298.15 K (kcal/mol): -1468.394277833
Atomization enthalpy at 298.15 K (kcal/mol): -1476.098205826
Atomization free energy at 298.15 K (kcal/mol): -1367.225394326