Molecule SMILES: C1C2OC3OC=NC2C13
Rotational constants A, B, C (GHz): 3.36853, 2.01449, 1.71802
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 816.1718
Zero-point vibrational energy (Hartree): 0.128601
Internal energy at 0 K (Hartree): -437.879968
Internal energy at 298.15 K (Hartree): -437.874282
Enthalpy at 298.15 K (Hartree): -437.873338
Free energy at 298.15 K (Hartree): -437.909742
Heat capacity at 298.15 K (cal/mol K): 24.203
Atomization energy at 0 K (kcal/mol): -1621.7380246541
Atomization energy at 298.15 K (kcal/mol): -1632.390617438
Atomization enthalpy at 298.15 K (kcal/mol): -1641.280537441
Atomization free energy at 298.15 K (kcal/mol): -1510.65889151