Molecule SMILES: CN=COC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.86576, 0.97472, 0.80822
Dipole moment mu (Debye): 3.5328
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1449.0344
Zero-point vibrational energy (Hartree): 0.13353
Internal energy at 0 K (Hartree): -417.993781
Internal energy at 298.15 K (Hartree): -417.984341
Enthalpy at 298.15 K (Hartree): -417.983397
Free energy at 298.15 K (Hartree): -418.028995
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1680.8857679761
Atomization energy at 298.15 K (kcal/mol): -1690.071244718
Atomization enthalpy at 298.15 K (kcal/mol): -1699.554160726
Atomization free energy at 298.15 K (kcal/mol): -1566.482719659