Molecule SMILES: CC12CC(C1)C1CN21
Rotational constants A, B, C (GHz): 3.27816, 2.44857, 1.93705
Dipole moment mu (Debye): 1.3165
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 789.6794
Zero-point vibrational energy (Hartree): 0.167706
Internal energy at 0 K (Hartree): -327.87719
Internal energy at 298.15 K (Hartree): -327.870695
Enthalpy at 298.15 K (Hartree): -327.869751
Free energy at 298.15 K (Hartree): -327.907204
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1796.509321298
Atomization energy at 298.15 K (kcal/mol): -1809.3205450421
Atomization enthalpy at 298.15 K (kcal/mol): -1819.990080569
Atomization free energy at 298.15 K (kcal/mol): -1668.478032519