Molecule SMILES: c1c(nc2n1nc[nH]2)O
Rotational constants A, B, C (GHz): 5.48982, 1.34543, 1.0806
Dipole moment mu (Debye): 3.8038
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1006.8363
Zero-point vibrational energy (Hartree): 0.092773
Internal energy at 0 K (Hartree): -448.951449
Internal energy at 298.15 K (Hartree): -448.944902
Enthalpy at 298.15 K (Hartree): -448.943957
Free energy at 298.15 K (Hartree): -448.982131
Heat capacity at 298.15 K (cal/mol K): 25.726
Atomization energy at 0 K (kcal/mol): -1357.456334214
Atomization energy at 298.15 K (kcal/mol): -1364.9017284991
Atomization enthalpy at 298.15 K (kcal/mol): -1372.012032978
Atomization free energy at 298.15 K (kcal/mol): -1266.3351248151