Molecule SMILES: C1Oc2c(nc([nH]2)N)O1
Rotational constants A, B, C (GHz): 5.04915, 1.29948, 1.04986
Dipole moment mu (Debye): 3.0873
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1060.4773
Zero-point vibrational energy (Hartree): 0.103766
Internal energy at 0 K (Hartree): -469.993473
Internal energy at 298.15 K (Hartree): -469.986353
Enthalpy at 298.15 K (Hartree): -469.985409
Free energy at 298.15 K (Hartree): -470.024802
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1395.755091011
Atomization energy at 298.15 K (kcal/mol): -1403.729475383
Atomization enthalpy at 298.15 K (kcal/mol): -1411.433403376
Atomization free energy at 298.15 K (kcal/mol): -1298.406482296