Molecule SMILES: c1c2c(on1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.12854, 1.28208, 1.03227
Dipole moment mu (Debye): 1.6748
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1040.7819
Zero-point vibrational energy (Hartree): 0.091113
Internal energy at 0 K (Hartree): -452.761615
Internal energy at 298.15 K (Hartree): -452.754918
Enthalpy at 298.15 K (Hartree): -452.753974
Free energy at 298.15 K (Hartree): -452.792965
Heat capacity at 298.15 K (cal/mol K): 25.308
Atomization energy at 0 K (kcal/mol): -1399.2089005471
Atomization energy at 298.15 K (kcal/mol): -1406.560795991
Atomization enthalpy at 298.15 K (kcal/mol): -1413.6717279791
Atomization free energy at 298.15 K (kcal/mol): -1308.867057326