Molecule SMILES: C1OC2C3OC=NC1C23
Rotational constants A, B, C (GHz): 2.7378, 2.21534, 1.69244
Dipole moment mu (Debye): 2.2168
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 830.0809
Zero-point vibrational energy (Hartree): 0.128079
Internal energy at 0 K (Hartree): -437.872445
Internal energy at 298.15 K (Hartree): -437.866361
Enthalpy at 298.15 K (Hartree): -437.865417
Free energy at 298.15 K (Hartree): -437.902799
Heat capacity at 298.15 K (cal/mol K): 24.875
Atomization energy at 0 K (kcal/mol): -1617.0172744471
Atomization energy at 298.15 K (kcal/mol): -1627.420118649
Atomization enthalpy at 298.15 K (kcal/mol): -1636.310038652
Atomization free energy at 298.15 K (kcal/mol): -1506.302096523