Molecule SMILES: CC12OC3C1N(C=O)C23
Rotational constants A, B, C (GHz): 3.32629, 1.4248, 1.18539
Dipole moment mu (Debye): 2.486
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1036.8232
Zero-point vibrational energy (Hartree): 0.122346
Internal energy at 0 K (Hartree): -437.795701
Internal energy at 298.15 K (Hartree): -437.788048
Enthalpy at 298.15 K (Hartree): -437.787104
Free energy at 298.15 K (Hartree): -437.828015
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1568.8597237511
Atomization energy at 298.15 K (kcal/mol): -1578.278006332
Atomization enthalpy at 298.15 K (kcal/mol): -1587.167926335
Atomization free energy at 298.15 K (kcal/mol): -1459.374463467