Molecule SMILES: CN1C2C3OC2C(O)C13
Rotational constants A, B, C (GHz): 3.40816, 1.57584, 1.33744
Dipole moment mu (Debye): 2.3967
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 987.0623
Zero-point vibrational energy (Hartree): 0.149016
Internal energy at 0 K (Hartree): -439.009843
Internal energy at 298.15 K (Hartree): -439.002829
Enthalpy at 298.15 K (Hartree): -439.001885
Free energy at 298.15 K (Hartree): -439.040874
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1702.893136115
Atomization energy at 298.15 K (kcal/mol): -1714.489502435
Atomization enthalpy at 298.15 K (kcal/mol): -1724.565414448
Atomization free energy at 298.15 K (kcal/mol): -1579.231820012