Molecule SMILES: CC1N2CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.24938, 1.7087, 1.40349
Dipole moment mu (Debye): 2.4365
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1037.4458
Zero-point vibrational energy (Hartree): 0.171528
Internal energy at 0 K (Hartree): -440.246848
Internal energy at 298.15 K (Hartree): -440.238298
Enthalpy at 298.15 K (Hartree): -440.237354
Free energy at 298.15 K (Hartree): -440.279337
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1851.273286746
Atomization energy at 298.15 K (kcal/mol): -1863.68290473
Atomization enthalpy at 298.15 K (kcal/mol): -1874.944808753
Atomization free energy at 298.15 K (kcal/mol): -1715.155916993