Molecule SMILES: CNc1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.8055, 1.24406, 0.91008
Dipole moment mu (Debye): 1.5667
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1263.3005
Zero-point vibrational energy (Hartree): 0.137111
Internal energy at 0 K (Hartree): -451.352172
Internal energy at 298.15 K (Hartree): -451.342787
Enthalpy at 298.15 K (Hartree): -451.341843
Free energy at 298.15 K (Hartree): -451.38639
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -1608.228383393
Atomization energy at 298.15 K (kcal/mol): -1617.447118112
Atomization enthalpy at 298.15 K (kcal/mol): -1626.93003412
Atomization free energy at 298.15 K (kcal/mol): -1492.584122274