Molecule SMILES: C1C2OC3COC=NC123
Rotational constants A, B, C (GHz): 3.29208, 1.79598, 1.2925
Dipole moment mu (Debye): 0.5827
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 937.2676
Zero-point vibrational energy (Hartree): 0.126377
Internal energy at 0 K (Hartree): -437.845457
Internal energy at 298.15 K (Hartree): -437.838846
Enthalpy at 298.15 K (Hartree): -437.837902
Free energy at 298.15 K (Hartree): -437.876346
Heat capacity at 298.15 K (cal/mol K): 26.473
Atomization energy at 0 K (kcal/mol): -1600.0820615551
Atomization energy at 298.15 K (kcal/mol): -1610.154208514
Atomization enthalpy at 298.15 K (kcal/mol): -1619.044128517
Atomization free energy at 298.15 K (kcal/mol): -1489.7026009461