Molecule SMILES: CC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.21853, 1.8429, 1.67592
Dipole moment mu (Debye): 2.0284
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 863.3603
Zero-point vibrational energy (Hartree): 0.166509
Internal energy at 0 K (Hartree): -327.767727
Internal energy at 298.15 K (Hartree): -327.760835
Enthalpy at 298.15 K (Hartree): -327.759891
Free energy at 298.15 K (Hartree): -327.79831
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1727.820303631
Atomization energy at 298.15 K (kcal/mol): -1740.382406302
Atomization enthalpy at 298.15 K (kcal/mol): -1751.051941829
Atomization free energy at 298.15 K (kcal/mol): -1600.1460674731