Molecule SMILES: c1nc2n(n1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.48488, 1.81921, 1.20438
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 909.3867
Zero-point vibrational energy (Hartree): 0.081198
Internal energy at 0 K (Hartree): -468.857214
Internal energy at 298.15 K (Hartree): -468.851177
Enthalpy at 298.15 K (Hartree): -468.850233
Free energy at 298.15 K (Hartree): -468.887931
Heat capacity at 298.15 K (cal/mol K): 22.369
Atomization energy at 0 K (kcal/mol): -1310.593962094
Atomization energy at 298.15 K (kcal/mol): -1317.470833225
Atomization enthalpy at 298.15 K (kcal/mol): -1323.988769208
Atomization free energy at 298.15 K (kcal/mol): -1226.2322796431