Molecule SMILES: CC1CN1C
Rotational constants A, B, C (GHz): 7.53724, 4.74514, 3.54049
Dipole moment mu (Debye): 1.2483
Isotropic polarizability alpha (Bohr^3): 49.79
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 432.5081
Zero-point vibrational energy (Hartree): 0.125556
Internal energy at 0 K (Hartree): -212.438188
Internal energy at 298.15 K (Hartree): -212.432286
Enthalpy at 298.15 K (Hartree): -212.431342
Free energy at 298.15 K (Hartree): -212.466725
Heat capacity at 298.15 K (cal/mol K): 20.993
Atomization energy at 0 K (kcal/mol): -1232.918388038
Atomization energy at 298.15 K (kcal/mol): -1241.657078372
Atomization enthalpy at 298.15 K (kcal/mol): -1249.363516401
Atomization free energy at 298.15 K (kcal/mol): -1144.712585453