Molecule SMILES: C1OC=NC2C3OC1C23
Rotational constants A, B, C (GHz): 2.75613, 2.11548, 1.51528
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 873.5656
Zero-point vibrational energy (Hartree): 0.126676
Internal energy at 0 K (Hartree): -437.836079
Internal energy at 298.15 K (Hartree): -437.829511
Enthalpy at 298.15 K (Hartree): -437.828566
Free energy at 298.15 K (Hartree): -437.867062
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1594.197282153
Atomization energy at 298.15 K (kcal/mol): -1604.2964119991
Atomization enthalpy at 298.15 K (kcal/mol): -1613.1857044931
Atomization free energy at 298.15 K (kcal/mol): -1483.87680739