Molecule SMILES: N=COC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.13062, 1.06675, 0.9348
Dipole moment mu (Debye): 4.814
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1249.7715
Zero-point vibrational energy (Hartree): 0.136969
Internal energy at 0 K (Hartree): -417.970102
Internal energy at 298.15 K (Hartree): -417.962225
Enthalpy at 298.15 K (Hartree): -417.961281
Free energy at 298.15 K (Hartree): -418.003652
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1666.026982365
Atomization energy at 298.15 K (kcal/mol): -1676.193255674
Atomization enthalpy at 298.15 K (kcal/mol): -1685.676171682
Atomization free energy at 298.15 K (kcal/mol): -1550.579759072