Molecule SMILES: CC1C2OC(C)C12C#N
Rotational constants A, B, C (GHz): 2.20352, 1.46058, 1.21477
Dipole moment mu (Debye): 3.1923
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1125.2577
Zero-point vibrational energy (Hartree): 0.146807
Internal energy at 0 K (Hartree): -401.928455
Internal energy at 298.15 K (Hartree): -401.919709
Enthalpy at 298.15 K (Hartree): -401.918765
Free energy at 298.15 K (Hartree): -401.961583
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1788.4972863861
Atomization energy at 298.15 K (kcal/mol): -1799.0074346271
Atomization enthalpy at 298.15 K (kcal/mol): -1809.08334664
Atomization free energy at 298.15 K (kcal/mol): -1666.407880328