Molecule SMILES: CC12CC(O)CC1(C)N2
Rotational constants A, B, C (GHz): 2.58267, 1.36437, 1.06995
Dipole moment mu (Debye): 1.5785
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1223.4489
Zero-point vibrational energy (Hartree): 0.194018
Internal energy at 0 K (Hartree): -404.349664
Internal energy at 298.15 K (Hartree): -404.340316
Enthalpy at 298.15 K (Hartree): -404.339372
Free energy at 298.15 K (Hartree): -404.382945
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -2052.1244849391
Atomization energy at 298.15 K (kcal/mol): -2065.811083738
Atomization enthalpy at 298.15 K (kcal/mol): -2078.258979771
Atomization free energy at 298.15 K (kcal/mol): -1903.389164214