Molecule SMILES: COC1OC=NC1CO
Rotational constants A, B, C (GHz): 2.59456, 1.30956, 0.94019
Dipole moment mu (Debye): 3.2017
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1242.2752
Zero-point vibrational energy (Hartree): 0.147816
Internal energy at 0 K (Hartree): -476.224178
Internal energy at 298.15 K (Hartree): -476.215287
Enthalpy at 298.15 K (Hartree): -476.214343
Free energy at 298.15 K (Hartree): -476.258345
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1700.714424867
Atomization energy at 298.15 K (kcal/mol): -1711.132329285
Atomization enthalpy at 298.15 K (kcal/mol): -1721.208241298
Atomization free energy at 298.15 K (kcal/mol): -1578.764953316