Molecule SMILES: CNc1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.88089, 1.23843, 0.91632
Dipole moment mu (Debye): 2.1611
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1263.6092
Zero-point vibrational energy (Hartree): 0.137274
Internal energy at 0 K (Hartree): -451.351897
Internal energy at 298.15 K (Hartree): -451.342553
Enthalpy at 298.15 K (Hartree): -451.341609
Free energy at 298.15 K (Hartree): -451.386244
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1608.055818418
Atomization energy at 298.15 K (kcal/mol): -1617.300281006
Atomization enthalpy at 298.15 K (kcal/mol): -1626.783197014
Atomization free energy at 298.15 K (kcal/mol): -1492.49250596