Molecule SMILES: O1C2C3C1C1N=C3OC21
Rotational constants A, B, C (GHz): 3.46419, 2.35823, 2.0479
Dipole moment mu (Debye): 2.0524
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.1151
HOMO-LUMO gap (Hartree): 0.1028
Electronic spatial extent r2 (Bohr^2): 704.4813
Zero-point vibrational energy (Hartree): 0.101131
Internal energy at 0 K (Hartree): -436.514728
Internal energy at 298.15 K (Hartree): -436.509336
Enthalpy at 298.15 K (Hartree): -436.508391
Free energy at 298.15 K (Hartree): -436.544057
Heat capacity at 298.15 K (cal/mol K): 23.524
Atomization energy at 0 K (kcal/mol): -1392.889257408
Atomization energy at 298.15 K (kcal/mol): -1401.9492323501
Atomization enthalpy at 298.15 K (kcal/mol): -1409.652532834
Atomization free energy at 298.15 K (kcal/mol): -1294.901844531