Molecule SMILES: CC12OC3C1OC=NC23
Rotational constants A, B, C (GHz): 2.92022, 1.75093, 1.66115
Dipole moment mu (Debye): 1.2279
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 886.2743
Zero-point vibrational energy (Hartree): 0.125377
Internal energy at 0 K (Hartree): -437.836258
Internal energy at 298.15 K (Hartree): -437.829431
Enthalpy at 298.15 K (Hartree): -437.828487
Free energy at 298.15 K (Hartree): -437.867251
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1594.3096062641
Atomization energy at 298.15 K (kcal/mol): -1604.246211279
Atomization enthalpy at 298.15 K (kcal/mol): -1613.136131282
Atomization free energy at 298.15 K (kcal/mol): -1483.9954065911