Molecule SMILES: C1C2C3CC(CN12)O3
Rotational constants A, B, C (GHz): 3.70772, 2.41506, 2.07664
Dipole moment mu (Debye): 2.3393
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 725.5513
Zero-point vibrational energy (Hartree): 0.145491
Internal energy at 0 K (Hartree): -363.810045
Internal energy at 298.15 K (Hartree): -363.804264
Enthalpy at 298.15 K (Hartree): -363.80332
Free energy at 298.15 K (Hartree): -363.839515
Heat capacity at 298.15 K (cal/mol K): 24.382
Atomization energy at 0 K (kcal/mol): -1618.0419966441
Atomization energy at 298.15 K (kcal/mol): -1629.5235288171
Atomization enthalpy at 298.15 K (kcal/mol): -1639.007072334
Atomization free energy at 298.15 K (kcal/mol): -1502.7842810691