Molecule SMILES: CC12OC3C(OC1=N)C23
Rotational constants A, B, C (GHz): 2.58539, 2.18792, 1.4904
Dipole moment mu (Debye): 3.2857
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 891.7102
Zero-point vibrational energy (Hartree): 0.124733
Internal energy at 0 K (Hartree): -437.852459
Internal energy at 298.15 K (Hartree): -437.845469
Enthalpy at 298.15 K (Hartree): -437.844525
Free energy at 298.15 K (Hartree): -437.883554
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1604.4758795731
Atomization energy at 298.15 K (kcal/mol): -1614.310200621
Atomization enthalpy at 298.15 K (kcal/mol): -1623.200120624
Atomization free energy at 298.15 K (kcal/mol): -1494.2256858181