Molecule SMILES: CN1C2C3OC2C(=O)C13
Rotational constants A, B, C (GHz): 2.91687, 1.81495, 1.38524
Dipole moment mu (Debye): 3.7763
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 936.7635
Zero-point vibrational energy (Hartree): 0.124695
Internal energy at 0 K (Hartree): -437.814411
Internal energy at 298.15 K (Hartree): -437.807551
Enthalpy at 298.15 K (Hartree): -437.806607
Free energy at 298.15 K (Hartree): -437.84551
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1580.6004171411
Atomization energy at 298.15 K (kcal/mol): -1590.516314359
Atomization enthalpy at 298.15 K (kcal/mol): -1599.406234362
Atomization free energy at 298.15 K (kcal/mol): -1470.352733422