Molecule SMILES: CC1CN1CCO
Rotational constants A, B, C (GHz): 5.83913, 1.53565, 1.34776
Dipole moment mu (Debye): 1.9839
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 932.8083
Zero-point vibrational energy (Hartree): 0.159357
Internal energy at 0 K (Hartree): -326.940002
Internal energy at 298.15 K (Hartree): -326.931886
Enthalpy at 298.15 K (Hartree): -326.930942
Free energy at 298.15 K (Hartree): -326.972857
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1603.096614791
Atomization energy at 298.15 K (kcal/mol): -1614.000838684
Atomization enthalpy at 298.15 K (kcal/mol): -1624.078005715
Atomization free energy at 298.15 K (kcal/mol): -1485.719173814