Molecule SMILES: CN1C2CC3CC(O3)C12
Rotational constants A, B, C (GHz): 2.91124, 1.59853, 1.54169
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 980.4242
Zero-point vibrational energy (Hartree): 0.173406
Internal energy at 0 K (Hartree): -403.090871
Internal energy at 298.15 K (Hartree): -403.083529
Enthalpy at 298.15 K (Hartree): -403.082585
Free energy at 298.15 K (Hartree): -403.122274
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1890.072168216
Atomization energy at 298.15 K (kcal/mol): -1903.2404445811
Atomization enthalpy at 298.15 K (kcal/mol): -1914.502348604
Atomization free energy at 298.15 K (kcal/mol): -1753.529347361