Molecule SMILES: CN1CC2(O)CC(O)C12
Rotational constants A, B, C (GHz): 1.98819, 1.84616, 1.13677
Dipole moment mu (Debye): 1.522
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1125.3158
Zero-point vibrational energy (Hartree): 0.170167
Internal energy at 0 K (Hartree): -440.239067
Internal energy at 298.15 K (Hartree): -440.230301
Enthalpy at 298.15 K (Hartree): -440.229357
Free energy at 298.15 K (Hartree): -440.272222
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1846.390639217
Atomization energy at 298.15 K (kcal/mol): -1858.664715257
Atomization enthalpy at 298.15 K (kcal/mol): -1869.92661928
Atomization free energy at 298.15 K (kcal/mol): -1710.691190458