Molecule SMILES: CC1C2CC(O2)C11CN1
Rotational constants A, B, C (GHz): 2.38727, 1.83013, 1.37104
Dipole moment mu (Debye): 2.8764
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1020.547
Zero-point vibrational energy (Hartree): 0.172659
Internal energy at 0 K (Hartree): -403.096938
Internal energy at 298.15 K (Hartree): -403.089293
Enthalpy at 298.15 K (Hartree): -403.088349
Free energy at 298.15 K (Hartree): -403.128683
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1893.8792653191
Atomization energy at 298.15 K (kcal/mol): -1906.8574064571
Atomization enthalpy at 298.15 K (kcal/mol): -1918.11931048
Atomization free energy at 298.15 K (kcal/mol): -1757.5510525421