Molecule SMILES: CC1CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.74128, 2.32508, 1.55717
Dipole moment mu (Debye): 1.5183
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 881.818
Zero-point vibrational energy (Hartree): 0.166134
Internal energy at 0 K (Hartree): -365.008424
Internal energy at 298.15 K (Hartree): -365.000614
Enthalpy at 298.15 K (Hartree): -364.999669
Free energy at 298.15 K (Hartree): -365.040981
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1742.183984641
Atomization energy at 298.15 K (kcal/mol): -1754.169406541
Atomization enthalpy at 298.15 K (kcal/mol): -1764.838314559
Atomization free energy at 298.15 K (kcal/mol): -1615.492427577