Molecule SMILES: C1OC2OC=NC1C=C2
Rotational constants A, B, C (GHz): 2.32409, 2.25053, 1.95469
Dipole moment mu (Debye): 1.8179
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 821.6634
Zero-point vibrational energy (Hartree): 0.127939
Internal energy at 0 K (Hartree): -437.889304
Internal energy at 298.15 K (Hartree): -437.882945
Enthalpy at 298.15 K (Hartree): -437.882001
Free energy at 298.15 K (Hartree): -437.919746
Heat capacity at 298.15 K (cal/mol K): 25.9
Atomization energy at 0 K (kcal/mol): -1627.596448678
Atomization energy at 298.15 K (kcal/mol): -1637.826727905
Atomization enthalpy at 298.15 K (kcal/mol): -1646.716647908
Atomization free energy at 298.15 K (kcal/mol): -1516.936491546