Molecule SMILES: O=CC12OCC3NC1C23
Rotational constants A, B, C (GHz): 3.53752, 1.56228, 1.29015
Dipole moment mu (Debye): 3.3409
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 965.6974
Zero-point vibrational energy (Hartree): 0.125011
Internal energy at 0 K (Hartree): -437.834308
Internal energy at 298.15 K (Hartree): -437.827326
Enthalpy at 298.15 K (Hartree): -437.826382
Free energy at 298.15 K (Hartree): -437.865756
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1593.0859637141
Atomization energy at 298.15 K (kcal/mol): -1602.9253048341
Atomization enthalpy at 298.15 K (kcal/mol): -1611.8152248371
Atomization free energy at 298.15 K (kcal/mol): -1483.057280636