Molecule SMILES: C1C2OCC3OC=NC123
Rotational constants A, B, C (GHz): 3.0423, 1.92642, 1.38028
Dipole moment mu (Debye): 1.0448
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 906.4676
Zero-point vibrational energy (Hartree): 0.126789
Internal energy at 0 K (Hartree): -437.878049
Internal energy at 298.15 K (Hartree): -437.871568
Enthalpy at 298.15 K (Hartree): -437.870623
Free energy at 298.15 K (Hartree): -437.90887
Heat capacity at 298.15 K (cal/mol K): 25.949
Atomization energy at 0 K (kcal/mol): -1620.533834883
Atomization energy at 298.15 K (kcal/mol): -1630.687558012
Atomization enthalpy at 298.15 K (kcal/mol): -1639.576850506
Atomization free energy at 298.15 K (kcal/mol): -1510.111703662