Molecule SMILES: CN1C2C3(O)CC2(O)C13
Rotational constants A, B, C (GHz): 2.45819, 1.83072, 1.21233
Dipole moment mu (Debye): 1.4939
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1034.7139
Zero-point vibrational energy (Hartree): 0.145952
Internal energy at 0 K (Hartree): -438.979444
Internal energy at 298.15 K (Hartree): -438.971215
Enthalpy at 298.15 K (Hartree): -438.97027
Free energy at 298.15 K (Hartree): -439.011477
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1683.817490024
Atomization energy at 298.15 K (kcal/mol): -1694.651432909
Atomization enthalpy at 298.15 K (kcal/mol): -1704.7267174131
Atomization free energy at 298.15 K (kcal/mol): -1560.784937939