Molecule SMILES: CC1CC(O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.63208, 1.3004, 0.98131
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1279.849
Zero-point vibrational energy (Hartree): 0.195288
Internal energy at 0 K (Hartree): -404.34018
Internal energy at 298.15 K (Hartree): -404.331188
Enthalpy at 298.15 K (Hartree): -404.330244
Free energy at 298.15 K (Hartree): -404.373999
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -2046.173189583
Atomization energy at 298.15 K (kcal/mol): -2060.083181586
Atomization enthalpy at 298.15 K (kcal/mol): -2072.531077619
Atomization free energy at 298.15 K (kcal/mol): -1897.7754687001