Molecule SMILES: OC1C=CC2OC(=N)C12
Rotational constants A, B, C (GHz): 2.36281, 2.07267, 1.31088
Dipole moment mu (Debye): 2.8286
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 950.5854
Zero-point vibrational energy (Hartree): 0.126169
Internal energy at 0 K (Hartree): -437.889133
Internal energy at 298.15 K (Hartree): -437.882008
Enthalpy at 298.15 K (Hartree): -437.881064
Free energy at 298.15 K (Hartree): -437.920679
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1627.4891446391
Atomization energy at 298.15 K (kcal/mol): -1637.2387519721
Atomization enthalpy at 298.15 K (kcal/mol): -1646.128671975
Atomization free energy at 298.15 K (kcal/mol): -1517.521957443