Molecule SMILES: CC12CC1C(OC2)C#N
Rotational constants A, B, C (GHz): 2.87415, 1.29186, 1.22123
Dipole moment mu (Debye): 4.1629
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1111.2246
Zero-point vibrational energy (Hartree): 0.148294
Internal energy at 0 K (Hartree): -401.958003
Internal energy at 298.15 K (Hartree): -401.94983
Enthalpy at 298.15 K (Hartree): -401.948886
Free energy at 298.15 K (Hartree): -401.990692
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1807.0389223181
Atomization energy at 298.15 K (kcal/mol): -1817.9086332161
Atomization enthalpy at 298.15 K (kcal/mol): -1827.984545229
Atomization free energy at 298.15 K (kcal/mol): -1684.6740398091