Molecule SMILES: CC12N=CNC3C1OC23
Rotational constants A, B, C (GHz): 2.85325, 2.10726, 1.4068
Dipole moment mu (Debye): 3.4538
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 910.2891
Zero-point vibrational energy (Hartree): 0.137034
Internal energy at 0 K (Hartree): -417.953957
Internal energy at 298.15 K (Hartree): -417.946648
Enthalpy at 298.15 K (Hartree): -417.945704
Free energy at 298.15 K (Hartree): -417.985412
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1655.89584956
Atomization energy at 298.15 K (kcal/mol): -1666.418547981
Atomization enthalpy at 298.15 K (kcal/mol): -1675.901463989
Atomization free energy at 298.15 K (kcal/mol): -1539.133994912