Molecule SMILES: Cc1nc(cn1C)O
Rotational constants A, B, C (GHz): 3.80996, 1.75025, 1.21762
Dipole moment mu (Debye): 3.1533
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 969.0307
Zero-point vibrational energy (Hartree): 0.130822
Internal energy at 0 K (Hartree): -379.96937
Internal energy at 298.15 K (Hartree): -379.961112
Enthalpy at 298.15 K (Hartree): -379.960168
Free energy at 298.15 K (Hartree): -380.002839
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1569.4156967251
Atomization energy at 298.15 K (kcal/mol): -1578.453708852
Atomization enthalpy at 298.15 K (kcal/mol): -1587.344256364
Atomization free energy at 298.15 K (kcal/mol): -1463.044763608