Molecule SMILES: CC1CN2CC3(O)C1C23
Rotational constants A, B, C (GHz): 2.64152, 1.65685, 1.36028
Dipole moment mu (Debye): 0.2351
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1030.8778
Zero-point vibrational energy (Hartree): 0.172364
Internal energy at 0 K (Hartree): -403.103705
Internal energy at 298.15 K (Hartree): -403.095927
Enthalpy at 298.15 K (Hartree): -403.094983
Free energy at 298.15 K (Hartree): -403.135435
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1898.125618722
Atomization energy at 298.15 K (kcal/mol): -1911.0203011631
Atomization enthalpy at 298.15 K (kcal/mol): -1922.282205186
Atomization free energy at 298.15 K (kcal/mol): -1761.78799331