Molecule SMILES: CN(C=O)C(CN)C#N
Rotational constants A, B, C (GHz): 1.91248, 1.30005, 0.93493
Dipole moment mu (Debye): 4.0056
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1293.5697
Zero-point vibrational energy (Hartree): 0.146956
Internal energy at 0 K (Hartree): -435.288277
Internal energy at 298.15 K (Hartree): -435.278061
Enthalpy at 298.15 K (Hartree): -435.277116
Free energy at 298.15 K (Hartree): -435.324242
Heat capacity at 298.15 K (cal/mol K): 35.156
Atomization energy at 0 K (kcal/mol): -1716.737867182
Atomization energy at 298.15 K (kcal/mol): -1726.324322175
Atomization enthalpy at 298.15 K (kcal/mol): -1736.399606679
Atomization free energy at 298.15 K (kcal/mol): -1595.812490319