Molecule SMILES: CN1C2C3C(O)C3(O)C12
Rotational constants A, B, C (GHz): 3.39249, 1.36741, 1.18635
Dipole moment mu (Debye): 2.7748
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1073.3117
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -439.002524
Internal energy at 298.15 K (Hartree): -438.994141
Enthalpy at 298.15 K (Hartree): -438.993197
Free energy at 298.15 K (Hartree): -439.034913
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1698.300397744
Atomization energy at 298.15 K (kcal/mol): -1709.0377042431
Atomization enthalpy at 298.15 K (kcal/mol): -1719.113616256
Atomization free energy at 298.15 K (kcal/mol): -1575.491238863