Molecule SMILES: Cc1cnc([nH]1)OC
Rotational constants A, B, C (GHz): 6.71554, 1.29729, 1.10227
Dipole moment mu (Debye): 2.2702
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1072.0308
Zero-point vibrational energy (Hartree): 0.131271
Internal energy at 0 K (Hartree): -379.963326
Internal energy at 298.15 K (Hartree): -379.955241
Enthalpy at 298.15 K (Hartree): -379.954297
Free energy at 298.15 K (Hartree): -379.995852
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1565.623032329
Atomization energy at 298.15 K (kcal/mol): -1574.7696035131
Atomization enthalpy at 298.15 K (kcal/mol): -1583.660151025
Atomization free energy at 298.15 K (kcal/mol): -1458.660358225