Molecule SMILES: CC1(O)CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.47836, 1.55886, 1.22861
Dipole moment mu (Debye): 2.2171
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1088.5536
Zero-point vibrational energy (Hartree): 0.169734
Internal energy at 0 K (Hartree): -440.227442
Internal energy at 298.15 K (Hartree): -440.218471
Enthalpy at 298.15 K (Hartree): -440.217527
Free energy at 298.15 K (Hartree): -440.260734
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -1839.095847092
Atomization energy at 298.15 K (kcal/mol): -1851.241283787
Atomization enthalpy at 298.15 K (kcal/mol): -1862.50318781
Atomization free energy at 298.15 K (kcal/mol): -1703.482367066