Molecule SMILES: COC1=NC(CN1)C#N
Rotational constants A, B, C (GHz): 3.39247, 1.08601, 0.87057
Dipole moment mu (Debye): 4.6466
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1289.6519
Zero-point vibrational energy (Hartree): 0.125825
Internal energy at 0 K (Hartree): -434.090868
Internal energy at 298.15 K (Hartree): -434.082353
Enthalpy at 298.15 K (Hartree): -434.081408
Free energy at 298.15 K (Hartree): -434.124644
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1593.204562915
Atomization energy at 298.15 K (kcal/mol): -1602.0813052291
Atomization enthalpy at 298.15 K (kcal/mol): -1610.970597723
Atomization free energy at 298.15 K (kcal/mol): -1484.276530623