Molecule SMILES: CC1CC2(O)CN1C2
Rotational constants A, B, C (GHz): 3.94353, 1.77184, 1.58523
Dipole moment mu (Debye): 0.6886
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 887.0205
Zero-point vibrational energy (Hartree): 0.167128
Internal energy at 0 K (Hartree): -365.030785
Internal energy at 298.15 K (Hartree): -365.0236
Enthalpy at 298.15 K (Hartree): -365.022656
Free energy at 298.15 K (Hartree): -365.061545
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1756.21571339
Atomization energy at 298.15 K (kcal/mol): -1768.593328415
Atomization enthalpy at 298.15 K (kcal/mol): -1779.262863942
Atomization free energy at 298.15 K (kcal/mol): -1628.3965226531