Molecule SMILES: C1Cn2c1nc(c2N)O
Rotational constants A, B, C (GHz): 3.10901, 1.52876, 1.04742
Dipole moment mu (Debye): 1.9492
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1095.5036
Zero-point vibrational energy (Hartree): 0.126263
Internal energy at 0 K (Hartree): -434.062252
Internal energy at 298.15 K (Hartree): -434.054055
Enthalpy at 298.15 K (Hartree): -434.053111
Free energy at 298.15 K (Hartree): -434.095342
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1575.247765371
Atomization energy at 298.15 K (kcal/mol): -1584.324055547
Atomization enthalpy at 298.15 K (kcal/mol): -1593.21397555
Atomization free energy at 298.15 K (kcal/mol): -1465.889261905