Molecule SMILES: COC(CN)C#N
Rotational constants A, B, C (GHz): 3.30039, 2.16055, 1.37901
Dipole moment mu (Debye): 3.1904
Isotropic polarizability alpha (Bohr^3): 58.12
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 861.195
Zero-point vibrational energy (Hartree): 0.124573
Internal energy at 0 K (Hartree): -341.826148
Internal energy at 298.15 K (Hartree): -341.817938
Enthalpy at 298.15 K (Hartree): -341.816994
Free energy at 298.15 K (Hartree): -341.858698
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1383.390653675
Atomization energy at 298.15 K (kcal/mol): -1391.569605981
Atomization enthalpy at 298.15 K (kcal/mol): -1399.867784997
Atomization free energy at 298.15 K (kcal/mol): -1285.570158192