Molecule SMILES: COC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.94922, 1.52853, 1.17435
Dipole moment mu (Debye): 6.7142
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1111.7483
Zero-point vibrational energy (Hartree): 0.111423
Internal energy at 0 K (Hartree): -416.799981
Internal energy at 298.15 K (Hartree): -416.791016
Enthalpy at 298.15 K (Hartree): -416.790072
Free energy at 298.15 K (Hartree): -416.834241
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1559.61714369
Atomization energy at 298.15 K (kcal/mol): -1567.3235817191
Atomization enthalpy at 298.15 K (kcal/mol): -1575.620505717
Atomization free energy at 298.15 K (kcal/mol): -1457.9864135591