Molecule SMILES: O=C1C2OC=NC1C=C2
Rotational constants A, B, C (GHz): 2.40875, 2.01961, 1.93083
Dipole moment mu (Debye): 2.9183
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 817.4413
Zero-point vibrational energy (Hartree): 0.103449
Internal energy at 0 K (Hartree): -436.695362
Internal energy at 298.15 K (Hartree): -436.689046
Enthalpy at 298.15 K (Hartree): -436.688102
Free energy at 298.15 K (Hartree): -436.725914
Heat capacity at 298.15 K (cal/mol K): 24.971
Atomization energy at 0 K (kcal/mol): -1506.238718114
Atomization energy at 298.15 K (kcal/mol): -1514.71887474
Atomization enthalpy at 298.15 K (kcal/mol): -1522.4228027331
Atomization free energy at 298.15 K (kcal/mol): -1409.018748744