Molecule SMILES: c1c2n(c(n1)O)C=CC2
Rotational constants A, B, C (GHz): 3.40882, 1.69003, 1.13778
Dipole moment mu (Debye): 2.2369
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1000.1699
Zero-point vibrational energy (Hartree): 0.115787
Internal energy at 0 K (Hartree): -416.853774
Internal energy at 298.15 K (Hartree): -416.847029
Enthalpy at 298.15 K (Hartree): -416.846085
Free energy at 298.15 K (Hartree): -416.884765
Heat capacity at 298.15 K (cal/mol K): 26.744
Atomization energy at 0 K (kcal/mol): -1593.372735327
Atomization energy at 298.15 K (kcal/mol): -1602.472243336
Atomization enthalpy at 298.15 K (kcal/mol): -1610.769167334
Atomization free energy at 298.15 K (kcal/mol): -1489.6906782751