Molecule SMILES: OC1C2C3CN3C12C#N
Rotational constants A, B, C (GHz): 2.69247, 1.57255, 1.22891
Dipole moment mu (Debye): 4.206
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1010.1215
Zero-point vibrational energy (Hartree): 0.112596
Internal energy at 0 K (Hartree): -416.715777
Internal energy at 298.15 K (Hartree): -416.708263
Enthalpy at 298.15 K (Hartree): -416.707319
Free energy at 298.15 K (Hartree): -416.747581
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1506.778375854
Atomization energy at 298.15 K (kcal/mol): -1515.395329442
Atomization enthalpy at 298.15 K (kcal/mol): -1523.69225344
Atomization free energy at 298.15 K (kcal/mol): -1403.606483619