Molecule SMILES: CC1C2CC(O)(C#N)C12
Rotational constants A, B, C (GHz): 2.29174, 1.69131, 1.19204
Dipole moment mu (Debye): 3.3574
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1074.1883
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -401.927897
Internal energy at 298.15 K (Hartree): -401.91924
Enthalpy at 298.15 K (Hartree): -401.918296
Free energy at 298.15 K (Hartree): -401.960798
Heat capacity at 298.15 K (cal/mol K): 33.13
Atomization energy at 0 K (kcal/mol): -1788.147136364
Atomization energy at 298.15 K (kcal/mol): -1798.7131329061
Atomization enthalpy at 298.15 K (kcal/mol): -1808.789044919
Atomization free energy at 298.15 K (kcal/mol): -1665.9152857631