Molecule SMILES: c1c2n(nn1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.46302, 1.79232, 1.18995
Dipole moment mu (Debye): 5.6515
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 917.7609
Zero-point vibrational energy (Hartree): 0.080441
Internal energy at 0 K (Hartree): -468.828507
Internal energy at 298.15 K (Hartree): -468.822396
Enthalpy at 298.15 K (Hartree): -468.821452
Free energy at 298.15 K (Hartree): -468.859293
Heat capacity at 298.15 K (cal/mol K): 22.678
Atomization energy at 0 K (kcal/mol): -1292.5800612311
Atomization energy at 298.15 K (kcal/mol): -1299.4104966961
Atomization enthalpy at 298.15 K (kcal/mol): -1305.928432679
Atomization free energy at 298.15 K (kcal/mol): -1208.2616769011