Molecule SMILES: c1nnc2n1nco2
Rotational constants A, B, C (GHz): 5.80802, 2.41807, 1.70727
Dipole moment mu (Debye): 4.5044
Isotropic polarizability alpha (Bohr^3): 52.27
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 656.4259
Zero-point vibrational energy (Hartree): 0.063823
Internal energy at 0 K (Hartree): -409.618069
Internal energy at 298.15 K (Hartree): -409.61317
Enthalpy at 298.15 K (Hartree): -409.612226
Free energy at 298.15 K (Hartree): -409.64708
Heat capacity at 298.15 K (cal/mol K): 18.447
Atomization energy at 0 K (kcal/mol): -1052.448054656
Atomization energy at 298.15 K (kcal/mol): -1058.261298032
Atomization enthalpy at 298.15 K (kcal/mol): -1063.593869514
Atomization free energy at 298.15 K (kcal/mol): -982.776357895