Molecule SMILES: C1OC2C3OC=NC2C13
Rotational constants A, B, C (GHz): 3.95465, 1.66405, 1.52745
Dipole moment mu (Debye): 1.5746
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 874.2532
Zero-point vibrational energy (Hartree): 0.128174
Internal energy at 0 K (Hartree): -437.865083
Internal energy at 298.15 K (Hartree): -437.859164
Enthalpy at 298.15 K (Hartree): -437.858219
Free energy at 298.15 K (Hartree): -437.895114
Heat capacity at 298.15 K (cal/mol K): 24.632
Atomization energy at 0 K (kcal/mol): -1612.3975531891
Atomization energy at 298.15 K (kcal/mol): -1622.903936376
Atomization enthalpy at 298.15 K (kcal/mol): -1631.79322887
Atomization free energy at 298.15 K (kcal/mol): -1501.479689858