Molecule SMILES: OC12C3C1C1(C#N)C2N31
Rotational constants A, B, C (GHz): 4.74118, 1.22026, 1.17583
Dipole moment mu (Debye): 5.1922
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1013.4405
Zero-point vibrational energy (Hartree): 0.088618
Internal energy at 0 K (Hartree): -415.482028
Internal energy at 298.15 K (Hartree): -415.475171
Enthalpy at 298.15 K (Hartree): -415.474226
Free energy at 298.15 K (Hartree): -415.513222
Heat capacity at 298.15 K (cal/mol K): 26.678
Atomization energy at 0 K (kcal/mol): -1360.4413945271
Atomization energy at 298.15 K (kcal/mol): -1367.6935160401
Atomization enthalpy at 298.15 K (kcal/mol): -1374.803820519
Atomization free energy at 298.15 K (kcal/mol): -1270.257683574