Molecule SMILES: C1OC2OC=NC2C=C1
Rotational constants A, B, C (GHz): 3.52434, 1.64471, 1.17566
Dipole moment mu (Debye): 1.8779
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 991.0151
Zero-point vibrational energy (Hartree): 0.127049
Internal energy at 0 K (Hartree): -437.878177
Internal energy at 298.15 K (Hartree): -437.871589
Enthalpy at 298.15 K (Hartree): -437.870645
Free energy at 298.15 K (Hartree): -437.909118
Heat capacity at 298.15 K (cal/mol K): 26.144
Atomization energy at 0 K (kcal/mol): -1620.6141560351
Atomization energy at 298.15 K (kcal/mol): -1630.700735701
Atomization enthalpy at 298.15 K (kcal/mol): -1639.590655704
Atomization free energy at 298.15 K (kcal/mol): -1510.267325894