Molecule SMILES: C1OC2OC=NCC2=C1
Rotational constants A, B, C (GHz): 3.4158, 1.63762, 1.22032
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 986.4672
Zero-point vibrational energy (Hartree): 0.127102
Internal energy at 0 K (Hartree): -437.900018
Internal energy at 298.15 K (Hartree): -437.893186
Enthalpy at 298.15 K (Hartree): -437.892242
Free energy at 298.15 K (Hartree): -437.93149
Heat capacity at 298.15 K (cal/mol K): 26.262
Atomization energy at 0 K (kcal/mol): -1634.319580104
Atomization energy at 298.15 K (kcal/mol): -1644.253047574
Atomization enthalpy at 298.15 K (kcal/mol): -1653.142967577
Atomization free energy at 298.15 K (kcal/mol): -1524.305957242