Molecule SMILES: Cc1ncc(n1C)O
Rotational constants A, B, C (GHz): 3.43663, 2.06972, 1.31301
Dipole moment mu (Debye): 2.9614
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 908.5869
Zero-point vibrational energy (Hartree): 0.130352
Internal energy at 0 K (Hartree): -379.962634
Internal energy at 298.15 K (Hartree): -379.954105
Enthalpy at 298.15 K (Hartree): -379.953161
Free energy at 298.15 K (Hartree): -379.996519
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1565.188796101
Atomization energy at 298.15 K (kcal/mol): -1574.056753289
Atomization enthalpy at 298.15 K (kcal/mol): -1582.947300801
Atomization free energy at 298.15 K (kcal/mol): -1459.078906728