Molecule SMILES: O=CC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.28222, 1.46153, 1.29733
Dipole moment mu (Debye): 1.3066
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1014.2935
Zero-point vibrational energy (Hartree): 0.14913
Internal energy at 0 K (Hartree): -401.895831
Internal energy at 298.15 K (Hartree): -401.888745
Enthalpy at 298.15 K (Hartree): -401.887801
Free energy at 298.15 K (Hartree): -401.927516
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1768.0254327701
Atomization energy at 298.15 K (kcal/mol): -1779.577245951
Atomization enthalpy at 298.15 K (kcal/mol): -1789.653157964
Atomization free energy at 298.15 K (kcal/mol): -1645.0305312251