Molecule SMILES: Cc1ncc(c(n1)N)O
Rotational constants A, B, C (GHz): 3.19946, 1.40652, 0.98335
Dipole moment mu (Debye): 2.9242
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1155.9022
Zero-point vibrational energy (Hartree): 0.125225
Internal energy at 0 K (Hartree): -434.140269
Internal energy at 298.15 K (Hartree): -434.131762
Enthalpy at 298.15 K (Hartree): -434.130818
Free energy at 298.15 K (Hartree): -434.173448
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1624.204135024
Atomization energy at 298.15 K (kcal/mol): -1633.08589741
Atomization enthalpy at 298.15 K (kcal/mol): -1641.975817413
Atomization free energy at 298.15 K (kcal/mol): -1514.901479859