Molecule SMILES: OC1(C#N)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.56005, 1.55212, 1.37523
Dipole moment mu (Debye): 3.9833
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 959.6121
Zero-point vibrational energy (Hartree): 0.087969
Internal energy at 0 K (Hartree): -452.715302
Internal energy at 298.15 K (Hartree): -452.707376
Enthalpy at 298.15 K (Hartree): -452.706432
Free energy at 298.15 K (Hartree): -452.747856
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1370.1470762301
Atomization energy at 298.15 K (kcal/mol): -1376.7277631131
Atomization enthalpy at 298.15 K (kcal/mol): -1383.838695101
Atomization free energy at 298.15 K (kcal/mol): -1280.560753845