Molecule SMILES: Cc1nc(c(n1C)O)N
Rotational constants A, B, C (GHz): 2.44297, 1.5922, 0.98077
Dipole moment mu (Debye): 1.6588
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1192.9397
Zero-point vibrational energy (Hartree): 0.147808
Internal energy at 0 K (Hartree): -435.307004
Internal energy at 298.15 K (Hartree): -435.297273
Enthalpy at 298.15 K (Hartree): -435.296328
Free energy at 298.15 K (Hartree): -435.341734
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1728.489228225
Atomization energy at 298.15 K (kcal/mol): -1738.380025083
Atomization enthalpy at 298.15 K (kcal/mol): -1748.455309587
Atomization free energy at 298.15 K (kcal/mol): -1606.788877747