Molecule SMILES: COC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.16073, 1.62037, 1.12047
Dipole moment mu (Debye): 3.6598
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1114.5958
Zero-point vibrational energy (Hartree): 0.135809
Internal energy at 0 K (Hartree): -417.9549
Internal energy at 298.15 K (Hartree): -417.946341
Enthalpy at 298.15 K (Hartree): -417.945397
Free energy at 298.15 K (Hartree): -417.988462
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1656.4875905471
Atomization energy at 298.15 K (kcal/mol): -1666.225902718
Atomization enthalpy at 298.15 K (kcal/mol): -1675.708818726
Atomization free energy at 298.15 K (kcal/mol): -1541.0478973621