Molecule SMILES: CCC12CC(O)C1(C)N2
Rotational constants A, B, C (GHz): 2.68502, 1.20259, 1.01953
Dipole moment mu (Debye): 1.0126
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1298.4819
Zero-point vibrational energy (Hartree): 0.192702
Internal energy at 0 K (Hartree): -404.315254
Internal energy at 298.15 K (Hartree): -404.305327
Enthalpy at 298.15 K (Hartree): -404.304383
Free energy at 298.15 K (Hartree): -404.349699
Heat capacity at 298.15 K (cal/mol K): 37.489
Atomization energy at 0 K (kcal/mol): -2030.531900249
Atomization energy at 298.15 K (kcal/mol): -2043.855171337
Atomization enthalpy at 298.15 K (kcal/mol): -2056.30306737
Atomization free energy at 298.15 K (kcal/mol): -1882.527