Molecule SMILES: CC1N2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.69659, 2.64897, 1.90335
Dipole moment mu (Debye): 2.2913
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 781.5959
Zero-point vibrational energy (Hartree): 0.142266
Internal energy at 0 K (Hartree): -363.795869
Internal energy at 298.15 K (Hartree): -363.788836
Enthalpy at 298.15 K (Hartree): -363.787891
Free energy at 298.15 K (Hartree): -363.826568
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1609.14642906
Atomization energy at 298.15 K (kcal/mol): -1619.842319965
Atomization enthalpy at 298.15 K (kcal/mol): -1629.325235973
Atomization free energy at 298.15 K (kcal/mol): -1494.659922046