Molecule SMILES: OC1C2OC(=N)C1C=C2
Rotational constants A, B, C (GHz): 2.29278, 2.07814, 1.58284
Dipole moment mu (Debye): 2.5185
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 895.8476
Zero-point vibrational energy (Hartree): 0.126558
Internal energy at 0 K (Hartree): -437.89219
Internal energy at 298.15 K (Hartree): -437.885362
Enthalpy at 298.15 K (Hartree): -437.884418
Free energy at 298.15 K (Hartree): -437.923131
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1629.4074396521
Atomization energy at 298.15 K (kcal/mol): -1639.343417158
Atomization enthalpy at 298.15 K (kcal/mol): -1648.233337161
Atomization free energy at 298.15 K (kcal/mol): -1519.060609511