Molecule SMILES: COC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.3397, 1.60692, 1.17055
Dipole moment mu (Debye): 3.6652
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1084.4385
Zero-point vibrational energy (Hartree): 0.135779
Internal energy at 0 K (Hartree): -417.953475
Internal energy at 298.15 K (Hartree): -417.945081
Enthalpy at 298.15 K (Hartree): -417.944137
Free energy at 298.15 K (Hartree): -417.986862
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1655.5933902221
Atomization energy at 298.15 K (kcal/mol): -1665.435241378
Atomization enthalpy at 298.15 K (kcal/mol): -1674.918157386
Atomization free energy at 298.15 K (kcal/mol): -1540.043882962