Molecule SMILES: c1nc2n(n1)nco2
Rotational constants A, B, C (GHz): 5.75672, 2.49467, 1.74045
Dipole moment mu (Debye): 2.5034
Isotropic polarizability alpha (Bohr^3): 52.15
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 648.151
Zero-point vibrational energy (Hartree): 0.064496
Internal energy at 0 K (Hartree): -409.629847
Internal energy at 298.15 K (Hartree): -409.625034
Enthalpy at 298.15 K (Hartree): -409.62409
Free energy at 298.15 K (Hartree): -409.658798
Heat capacity at 298.15 K (cal/mol K): 18.018
Atomization energy at 0 K (kcal/mol): -1059.838855658
Atomization energy at 298.15 K (kcal/mol): -1065.706064808
Atomization enthalpy at 298.15 K (kcal/mol): -1071.03863629
Atomization free energy at 298.15 K (kcal/mol): -990.129508357