Molecule SMILES: c1cnnc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.22019, 1.34964, 1.08059
Dipole moment mu (Debye): 5.3638
Isotropic polarizability alpha (Bohr^3): 61.34
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.1094
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1007.9882
Zero-point vibrational energy (Hartree): 0.066219
Internal energy at 0 K (Hartree): -484.77182
Internal energy at 298.15 K (Hartree): -484.765119
Enthalpy at 298.15 K (Hartree): -484.764175
Free energy at 298.15 K (Hartree): -484.804119
Heat capacity at 298.15 K (cal/mol K): 23.368
Atomization energy at 0 K (kcal/mol): -1108.404287204
Atomization energy at 298.15 K (kcal/mol): -1113.975312106
Atomization enthalpy at 298.15 K (kcal/mol): -1119.900252084
Atomization free energy at 298.15 K (kcal/mol): -1031.412697958