Molecule SMILES: Cn1ccnc1N(=O)=O
Rotational constants A, B, C (GHz): 2.84209, 1.71377, 1.07627
Dipole moment mu (Debye): 5.8145
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1030.7036
Zero-point vibrational energy (Hartree): 0.101966
Internal energy at 0 K (Hartree): -469.953809
Internal energy at 298.15 K (Hartree): -469.946288
Enthalpy at 298.15 K (Hartree): -469.945344
Free energy at 298.15 K (Hartree): -469.98647
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1370.865574035
Atomization energy at 298.15 K (kcal/mol): -1378.588327298
Atomization enthalpy at 298.15 K (kcal/mol): -1386.292255291
Atomization free energy at 298.15 K (kcal/mol): -1274.352807308