Molecule SMILES: CN1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.67538, 1.7438, 1.65013
Dipole moment mu (Debye): 0.7605
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 876.8311
Zero-point vibrational energy (Hartree): 0.166456
Internal energy at 0 K (Hartree): -327.787848
Internal energy at 298.15 K (Hartree): -327.781129
Enthalpy at 298.15 K (Hartree): -327.780185
Free energy at 298.15 K (Hartree): -327.818217
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1740.44641222
Atomization energy at 298.15 K (kcal/mol): -1753.1170739481
Atomization enthalpy at 298.15 K (kcal/mol): -1763.786609475
Atomization free energy at 298.15 K (kcal/mol): -1612.637889136